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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H47-fe27cb59/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H47-fe27cb59/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (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: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_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: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_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: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014062 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.008 local terms energy: -125.212880 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -466.899187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776171 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.034 local terms energy: -141.394318 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_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: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (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: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -497.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693477 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.659 local terms energy: -140.790228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -471.188367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553192 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.889 local terms energy: -134.293543 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613283 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -145.861 Base-Backbone interact. energy: 2.848 local terms energy: -143.217483 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -442.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.478348 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.376 local terms energy: -119.534985 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 11.040 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_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: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435190 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.980 local terms energy: -148.184171 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -428.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.448234 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.672 local terms energy: -114.701250 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664751 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.113 local terms energy: -148.154273 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (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: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473566 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.208 local terms energy: -120.608788 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 22.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -421.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844874 (E_RNA) where: Base-Base interactions energy: -309.891 where: short stacking energy: -124.193 Base-Backbone interact. energy: 3.201 local terms energy: -129.155365 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821185 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.115 local terms energy: -148.859349 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -469.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403113 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.232 local terms energy: -126.175833 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 21.112 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -467.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049511 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.027 local terms energy: -139.596572 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (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: -405.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726245 (E_RNA) where: Base-Base interactions energy: -306.153 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.125 local terms energy: -112.448228 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762414 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.475 local terms energy: -156.958437 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -42.174 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -463.328827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.328827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658456 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.104 local terms energy: -133.575442 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 19.330 (S_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: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -451.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.475258 (E_RNA) where: Base-Base interactions energy: -336.633 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.637 local terms energy: -121.710683 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -394.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092080 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.260 local terms energy: -121.431842 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -403.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782043 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.790 local terms energy: -118.338871 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -537.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473285 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.707 local terms energy: -154.743116 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -39.037 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804433 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.424 local terms energy: -134.320637 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221941 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.815 local terms energy: -128.161579 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -455.937409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.937409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.222553 (E_RNA) where: Base-Base interactions energy: -339.998 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.254 local terms energy: -118.987444 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 3.285 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -429.931688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.931688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655767 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.511 local terms energy: -129.818512 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -418.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.996153 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -114.368 Base-Backbone interact. energy: 3.422 local terms energy: -125.648825 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -524.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213051 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.100 local terms energy: -149.726386 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405437 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.790 local terms energy: -143.626281 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.434669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.290335 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.836 local terms energy: -146.029025 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -470.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090146 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -130.352 Base-Backbone interact. energy: 1.687 local terms energy: -140.300544 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 13.044 (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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -467.905207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843541 (E_RNA) where: Base-Base interactions energy: -340.096 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.085 local terms energy: -137.663020 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -446.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470744 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.286 local terms energy: -139.652762 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 22.786 (S_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: 15 Temperature: 1.250000 Total energy: -425.630511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.630511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522794 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.270 local terms energy: -119.095809 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -421.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.209778 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.118 local terms energy: -116.206666 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 9.814 (S_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: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.299213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247420 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.098 local terms energy: -142.770975 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -512.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338349 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.620 local terms energy: -143.571444 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -504.190811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265438 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.155 local terms energy: -133.155450 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.049 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -483.055227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108514 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -125.812 Base-Backbone interact. energy: -1.322 local terms energy: -130.210106 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540544 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.927 local terms energy: -135.568399 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -435.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.508509 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -131.320 Base-Backbone interact. energy: -1.924 local terms energy: -132.682279 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 22.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -442.425417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971080 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.583 local terms energy: -130.921536 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 20.546 (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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -394.189346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470042 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.130 local terms energy: -122.857937 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.744205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.744205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969326 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.260 local terms energy: -115.863747 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.636052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280391 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -148.510 Base-Backbone interact. energy: 0.583 local terms energy: -148.688580 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 7.644 (S_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: 17 Temperature: 1.000000 Total energy: -518.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826400 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.017 local terms energy: -129.772641 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -499.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009896 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.644 local terms energy: -138.117656 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -490.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099417 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.316 local terms energy: -143.029611 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 10.128 (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: 17 Temperature: 1.150000 Total energy: -444.105636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.928936 (E_RNA) where: Base-Base interactions energy: -340.510 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.328 local terms energy: -128.746376 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 24.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -440.831518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143117 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.560 local terms energy: -124.852933 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -409.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.876433 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -104.178 Base-Backbone interact. energy: -0.212 local terms energy: -121.646253 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -424.768538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.768538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.798570 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.175 local terms energy: -122.362303 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 20.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -408.421222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.421222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.946059 (E_RNA) where: Base-Base interactions energy: -297.240 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.455 local terms energy: -121.512957 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -545.427297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688824 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.494 local terms energy: -143.809407 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -39.187 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -515.756439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131770 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.416 local terms energy: -147.553406 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -508.766166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.527793 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -139.314 Base-Backbone interact. energy: 0.642 local terms energy: -147.394528 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.122368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698853 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.013 local terms energy: -143.742380 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -37.439 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -487.845345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.845345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506617 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.378 local terms energy: -139.570543 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -447.152452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.149460 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.727 local terms energy: -138.370476 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 19.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -441.214759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.214759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317155 (E_RNA) where: Base-Base interactions energy: -334.865 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.546 local terms energy: -115.973114 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -396.624233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.624233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.583166 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -110.191 Base-Backbone interact. energy: 0.509 local terms energy: -113.443016 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 6.959 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -431.623794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.623794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696467 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.362 local terms energy: -120.210406 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 13.073 (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: 18 Temperature: 1.350000 Total energy: -397.581199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.419831 (E_RNA) where: Base-Base interactions energy: -287.150 where: short stacking energy: -112.617 Base-Backbone interact. energy: 1.116 local terms energy: -124.632420 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 12.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -543.140087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463434 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.263 local terms energy: -155.198791 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.323 (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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -514.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.772221 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.102 local terms energy: -138.253077 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -519.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672697 (E_RNA) where: Base-Base interactions energy: -385.829 where: short stacking energy: -152.134 Base-Backbone interact. energy: 1.432 local terms energy: -141.275608 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878431 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -149.845 Base-Backbone interact. energy: 2.140 local terms energy: -147.276848 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 2.314 (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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -494.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185517 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -146.290 Base-Backbone interact. energy: 1.751 local terms energy: -132.396715 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -448.569306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.569306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353485 (E_RNA) where: Base-Base interactions energy: -324.040 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.568 local terms energy: -134.275738 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 8.784 (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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -449.230200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.230200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.727109 (E_RNA) where: Base-Base interactions energy: -332.080 where: short stacking energy: -128.423 Base-Backbone interact. energy: -1.402 local terms energy: -140.244962 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 24.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -448.531427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230424 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -131.025 Base-Backbone interact. energy: 0.097 local terms energy: -111.641953 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -377.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140994 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.568 local terms energy: -130.438786 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 11.546 (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: 19 Temperature: 1.350000 Total energy: -355.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742482 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -97.957 Base-Backbone interact. energy: 0.079 local terms energy: -110.082926 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 18.027 (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: 20 Temperature: 0.900000 Total energy: -522.641852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910014 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.078 local terms energy: -140.525484 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -545.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.772950 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.087 local terms energy: -151.433709 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -38.034 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -549.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.852679 (E_RNA) where: Base-Base interactions energy: -398.664 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.005 local terms energy: -151.183988 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.368449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896691 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.532 local terms energy: -143.499716 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -474.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.662212 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.487 local terms energy: -143.172407 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -490.204801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.412738 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.275 local terms energy: -132.577722 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -448.828872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.828872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393217 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.823 local terms energy: -111.382813 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -442.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.798400 (E_RNA) where: Base-Base interactions energy: -341.015 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.464 local terms energy: -119.319902 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 18.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -419.733621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.733621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462207 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -126.162 Base-Backbone interact. energy: 0.121 local terms energy: -126.377858 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 14.729 (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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -375.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274276 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -117.828 Base-Backbone interact. energy: 1.131 local terms energy: -119.689090 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -528.651733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913582 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.547 local terms energy: -150.380520 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -547.825811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226898 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.004 local terms energy: -136.574279 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.622 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.934858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.934858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036784 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -139.230 Base-Backbone interact. energy: 1.183 local terms energy: -138.873937 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -35.291 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445057 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.552 local terms energy: -147.837484 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -477.764537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.079800 (E_RNA) where: Base-Base interactions energy: -345.910 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.567 local terms energy: -141.602324 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -477.205839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426933 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.292 local terms energy: -128.000888 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 18.221 (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: 21 Temperature: 1.200000 Total energy: -485.724198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.724198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.160709 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.256 local terms energy: -138.163549 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -454.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967655 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.942 local terms energy: -131.356367 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 22.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -402.048942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.048942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.400720 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.818 local terms energy: -111.302726 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 17.352 (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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -381.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.024818 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -111.088 Base-Backbone interact. energy: -1.050 local terms energy: -116.285796 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 13.039 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -555.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.723590 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.399 local terms energy: -149.401793 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.253 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -524.488000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877333 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.234 local terms energy: -141.026680 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.389 (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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -520.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323597 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.756 local terms energy: -139.083791 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -523.812980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436701 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -137.255 Base-Backbone interact. energy: 1.358 local terms energy: -138.703691 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.527 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -491.371527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.802014 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -140.915 Base-Backbone interact. energy: 0.492 local terms energy: -128.465795 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -467.986933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.168128 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -140.744 Base-Backbone interact. energy: -1.379 local terms energy: -121.832403 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -501.133504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541569 (E_RNA) where: Base-Base interactions energy: -384.764 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.638 local terms energy: -118.138946 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.908 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -435.310036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.310036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.500811 (E_RNA) where: Base-Base interactions energy: -342.812 where: short stacking energy: -131.671 Base-Backbone interact. energy: -1.598 local terms energy: -113.089988 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 22.191 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -383.321107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.000483 (E_RNA) where: Base-Base interactions energy: -272.337 where: short stacking energy: -102.325 Base-Backbone interact. energy: -1.032 local terms energy: -119.631966 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -405.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.804589 (E_RNA) where: Base-Base interactions energy: -299.475 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.056 local terms energy: -117.274131 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -565.780068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266319 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -156.468 Base-Backbone interact. energy: 0.365 local terms energy: -155.356478 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -534.676055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117580 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.266 local terms energy: -144.336508 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -42.960 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -511.935919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.771109 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.176 local terms energy: -144.503175 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -532.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177065 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -147.418 Base-Backbone interact. energy: 1.382 local terms energy: -136.499137 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -42.145 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: 23 Temperature: 1.100000 Total energy: -498.846165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.067408 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -138.302 Base-Backbone interact. energy: 1.002 local terms energy: -133.745615 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.328618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.793773 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.327 local terms energy: -131.100213 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 6.465 (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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -469.370747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206176 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.548 local terms energy: -118.681574 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -407.352121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.352121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.300328 (E_RNA) where: Base-Base interactions energy: -293.577 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.219 local terms energy: -122.504193 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -449.236531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.809183 (E_RNA) where: Base-Base interactions energy: -331.292 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.910 local terms energy: -136.606802 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 19.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -523.618914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.618914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912678 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.065 local terms energy: -135.371622 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -568.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458014 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.193 local terms energy: -157.793251 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.068 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -537.466086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964783 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.596 local terms energy: -145.173934 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -552.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372374 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -146.682 Base-Backbone interact. energy: 0.452 local terms energy: -143.306944 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.989 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -512.342433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737463 (E_RNA) where: Base-Base interactions energy: -367.846 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.401 local terms energy: -148.489799 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.519966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.519966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624768 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.209 local terms energy: -137.968357 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -501.781430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611872 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.282 local terms energy: -135.032679 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -464.748095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.550265 (E_RNA) where: Base-Base interactions energy: -359.520 where: short stacking energy: -135.189 Base-Backbone interact. energy: 1.657 local terms energy: -117.015967 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -407.902850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.902850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.435679 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -101.936 Base-Backbone interact. energy: 0.423 local terms energy: -109.597909 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. 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: -530.060151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221014 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -144.708 Base-Backbone interact. energy: 0.547 local terms energy: -130.804201 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -402.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.242374 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -122.646 Base-Backbone interact. energy: -1.086 local terms energy: -105.276486 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 23.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -562.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579072 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.006 local terms energy: -147.342541 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -551.224921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369712 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -158.837 Base-Backbone interact. energy: 0.585 local terms energy: -155.145612 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -537.016600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.557147 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -150.778 Base-Backbone interact. energy: 0.232 local terms energy: -138.279855 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -498.539419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176481 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.055 local terms energy: -142.990224 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -492.081796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.331660 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.701 local terms energy: -133.410941 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -487.541223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.707389 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.867 local terms energy: -128.174323 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 8.166 (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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -482.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.438417 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -142.251 Base-Backbone interact. energy: 0.483 local terms energy: -131.112209 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -524.931144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561308 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.012 local terms energy: -130.491183 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -386.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163485 (E_RNA) where: Base-Base interactions energy: -280.870 where: short stacking energy: -104.604 Base-Backbone interact. energy: 1.201 local terms energy: -111.493682 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -410.591602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707064 (E_RNA) where: Base-Base interactions energy: -321.250 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.907 local terms energy: -114.549833 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 26.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -556.162150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682426 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.543 local terms energy: -152.503998 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -562.027440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540941 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.006 local terms energy: -149.301363 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.193418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.193418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786826 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.111 local terms energy: -144.180462 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.412 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -494.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030186 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -142.278 Base-Backbone interact. energy: 1.500 local terms energy: -133.911145 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -488.573577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.573577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.597394 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.023 local terms energy: -143.464097 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -472.990563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.990563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.725223 (E_RNA) where: Base-Base interactions energy: -345.192 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.334 local terms energy: -139.199413 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -550.437756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.437756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593680 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -158.476 Base-Backbone interact. energy: 0.138 local terms energy: -135.092070 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -491.214099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.214099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.400160 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.073 local terms energy: -139.100801 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -438.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811459 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -123.656 Base-Backbone interact. energy: -1.378 local terms energy: -122.260774 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 19.617 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -386.170519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.170519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877778 (E_RNA) where: Base-Base interactions energy: -273.556 where: short stacking energy: -103.381 Base-Backbone interact. energy: 0.103 local terms energy: -117.424082 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -26.927 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -555.698445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204176 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.312 local terms energy: -156.173305 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -551.465911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654546 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -154.407 Base-Backbone interact. energy: 0.215 local terms energy: -152.213460 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -547.703207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980506 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -150.229 Base-Backbone interact. energy: 1.261 local terms energy: -141.985900 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.487 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -498.058828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.058828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213060 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -138.162 Base-Backbone interact. energy: 0.106 local terms energy: -135.714157 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -483.198003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057493 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.401 local terms energy: -130.107904 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -560.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472313 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.400 local terms energy: -155.073268 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -481.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567187 (E_RNA) where: Base-Base interactions energy: -345.556 where: short stacking energy: -128.990 Base-Backbone interact. energy: 2.981 local terms energy: -143.992132 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -463.589714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.589714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506233 (E_RNA) where: Base-Base interactions energy: -350.098 where: short stacking energy: -131.177 Base-Backbone interact. energy: -1.946 local terms energy: -136.461995 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 24.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -464.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230649 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.164 local terms energy: -120.828113 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -349.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.345502 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.166 local terms energy: -107.887534 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 13.840 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -548.734701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.734701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978901 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -148.284 Base-Backbone interact. energy: 0.382 local terms energy: -150.461653 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -41.315 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -552.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573974 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.953 local terms energy: -144.732212 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.452 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -566.742223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049700 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.044 local terms energy: -149.222713 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -44.913 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.068910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702415 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.481 local terms energy: -141.447193 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -578.292614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594310 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.636 local terms energy: -159.503943 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.736 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -485.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.739510 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -140.526 Base-Backbone interact. energy: 0.067 local terms energy: -135.321756 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 15.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -483.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.203849 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.894 local terms energy: -133.629605 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -446.904580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.904580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856334 (E_RNA) where: Base-Base interactions energy: -324.617 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.563 local terms energy: -138.675921 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 17.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -476.748700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.748700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829559 (E_RNA) where: Base-Base interactions energy: -350.745 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.355 local terms energy: -133.721127 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -356.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906514 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.229 local terms energy: -117.651793 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 14.032 (S_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: 29 Temperature: 0.900000 Total energy: -566.943416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002662 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -147.604 Base-Backbone interact. energy: 0.037 local terms energy: -157.871423 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -40.774 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -574.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231950 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -157.888 Base-Backbone interact. energy: 1.772 local terms energy: -163.351399 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -45.935 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -546.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482255 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.384 local terms energy: -140.500422 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -561.618580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702423 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.729 local terms energy: -149.528533 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -494.152923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301031 (E_RNA) where: Base-Base interactions energy: -357.721 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.058 local terms energy: -140.521579 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -479.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610707 (E_RNA) where: Base-Base interactions energy: -346.568 where: short stacking energy: -129.662 Base-Backbone interact. energy: -1.066 local terms energy: -138.798837 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.294458 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.096 local terms energy: -120.220669 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 15.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -481.737242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.737242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889197 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.149 local terms energy: -135.174047 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -40.456 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -442.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.142998 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.905 local terms energy: -124.971460 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 20.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -401.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.167112 (E_RNA) where: Base-Base interactions energy: -294.508 where: short stacking energy: -108.936 Base-Backbone interact. energy: -1.118 local terms energy: -116.541514 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.669284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.121954 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.074 local terms energy: -152.259896 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -542.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972190 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -144.855 Base-Backbone interact. energy: 0.768 local terms energy: -147.777381 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -580.359845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606580 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.267 local terms energy: -163.958331 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -45.715 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -546.107181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593365 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.491 local terms energy: -144.848203 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -481.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006451 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -140.343 Base-Backbone interact. energy: 5.367 local terms energy: -144.016275 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -487.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.805880 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -134.638 Base-Backbone interact. energy: 0.823 local terms energy: -140.672431 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 4.400 (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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -494.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566981 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.280 local terms energy: -121.942535 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -39.373 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -464.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825455 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -141.050 Base-Backbone interact. energy: 2.709 local terms energy: -134.478855 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 19.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -421.719239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.719239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.386903 (E_RNA) where: Base-Base interactions energy: -310.115 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.506 local terms energy: -116.766346 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -422.888362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.888362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224747 (E_RNA) where: Base-Base interactions energy: -320.636 where: short stacking energy: -121.239 Base-Backbone interact. energy: -1.393 local terms energy: -127.195948 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 26.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -574.902524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220686 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.181 local terms energy: -156.793513 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -592.503643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648126 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.054 local terms energy: -157.702291 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.239 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: 31 Temperature: 1.000000 Total energy: -549.652936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405153 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.836 local terms energy: -140.094818 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -559.300589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377993 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -156.544 Base-Backbone interact. energy: -1.409 local terms energy: -138.793083 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.712 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -492.929770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.929770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167877 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -133.532 Base-Backbone interact. energy: 0.166 local terms energy: -143.743868 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -524.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.168170 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.547 local terms energy: -138.512883 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -478.433872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.433872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027623 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.051 local terms energy: -131.903780 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -480.159132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.159132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397505 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -137.337 Base-Backbone interact. energy: 0.024 local terms energy: -125.236327 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 18.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -419.694759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.694759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.337779 (E_RNA) where: Base-Base interactions energy: -308.700 where: short stacking energy: -116.839 Base-Backbone interact. energy: 0.067 local terms energy: -115.704593 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -29.879 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -416.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806188 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.903 local terms energy: -106.933686 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 20.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -569.569072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141911 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -153.314 Base-Backbone interact. energy: 0.593 local terms energy: -158.237063 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -43.089 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -588.703027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089781 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.090 local terms energy: -161.995872 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -580.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097989 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.545 local terms energy: -149.832492 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -44.725 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -540.351453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040872 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.205 local terms energy: -150.627394 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.935 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -526.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732416 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.331 local terms energy: -144.219639 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.454 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -479.584856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.584856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.861765 (E_RNA) where: Base-Base interactions energy: -348.828 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.321 local terms energy: -140.133707 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -480.536990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.933869 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -138.036 Base-Backbone interact. energy: 0.002 local terms energy: -131.361985 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -473.792400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.792400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882335 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -126.148 Base-Backbone interact. energy: 1.020 local terms energy: -130.742832 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -407.133429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.133429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541794 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -120.224 Base-Backbone interact. energy: -1.088 local terms energy: -126.248661 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 23.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -409.115879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.115879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073714 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -106.070 Base-Backbone interact. energy: 4.858 local terms energy: -110.363158 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 11.958 (S_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: 33 Temperature: 0.900000 Total energy: -567.861464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.861464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179752 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -158.480 Base-Backbone interact. energy: 0.264 local terms energy: -148.399851 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -581.988708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188749 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.989 local terms energy: -148.833103 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.424 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -576.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713584 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.646 local terms energy: -150.568714 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -536.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106052 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.460 local terms energy: -137.335725 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 2.881 (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: 33 Temperature: 1.100000 Total energy: -517.020106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.409967 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.195 local terms energy: -139.986029 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -504.776871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.776871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.551181 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.965 local terms energy: -141.357683 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -40.847 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -475.601419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.799259 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.214 local terms energy: -123.150749 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 19.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -481.022825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.624988 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -130.054 Base-Backbone interact. energy: 0.324 local terms energy: -132.905369 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -415.518385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.518385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.901448 (E_RNA) where: Base-Base interactions energy: -317.910 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.530 local terms energy: -115.461224 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -419.404301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.404301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.797528 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -103.681 Base-Backbone interact. energy: 0.227 local terms energy: -121.560562 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -598.292163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417515 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.646 local terms energy: -160.560457 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -560.205945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409910 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.074 local terms energy: -145.091910 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -43.281 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -575.321703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502234 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.653 local terms energy: -138.209455 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.023 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -546.709799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.709799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035659 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.200 local terms energy: -138.403379 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -40.522 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -544.506855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868367 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.102 local terms energy: -152.798006 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -41.356 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -497.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952756 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -135.566 Base-Backbone interact. energy: 1.136 local terms energy: -142.672243 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -464.551318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.813222 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -130.126 Base-Backbone interact. energy: 2.170 local terms energy: -120.925149 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 21.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -466.287783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.287783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496207 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.050 local terms energy: -120.294755 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -403.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.264010 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.689 local terms energy: -114.142414 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -385.440225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.440225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.717312 (E_RNA) where: Base-Base interactions energy: -289.784 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.800 local terms energy: -118.133083 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 23.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -586.558262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849093 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.327 local terms energy: -158.582839 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -582.755279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971757 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.482 local terms energy: -156.728667 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -43.105 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -557.855329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363749 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.087 local terms energy: -143.241434 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -537.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751697 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.723 local terms energy: -140.216589 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -38.553 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -525.056235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236799 (E_RNA) where: Base-Base interactions energy: -384.866 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.295 local terms energy: -142.075773 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -502.714629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.714629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.459535 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -133.930 Base-Backbone interact. energy: -1.043 local terms energy: -139.323150 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -469.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.598876 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -132.258 Base-Backbone interact. energy: 0.845 local terms energy: -125.268965 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 22.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -464.132378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.132378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050513 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -122.450 Base-Backbone interact. energy: 0.239 local terms energy: -120.325795 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -442.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.424300 (E_RNA) where: Base-Base interactions energy: -333.720 where: short stacking energy: -130.646 Base-Backbone interact. energy: 1.157 local terms energy: -116.860480 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -379.104858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.966332 (E_RNA) where: Base-Base interactions energy: -286.197 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.825 local terms energy: -117.944279 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 25.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -584.139751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302298 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.149 local terms energy: -157.759062 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -577.367749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504552 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.414 local terms energy: -151.789038 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.115 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -548.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528457 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.127 local terms energy: -146.615399 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -545.302313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757561 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.433 local terms energy: -136.878140 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -39.434 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035878 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.272 local terms energy: -147.446258 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -43.419 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -504.051333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245833 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -129.846 Base-Backbone interact. energy: -1.476 local terms energy: -131.684015 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 5.194 (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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -479.570134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.570134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128191 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.306 local terms energy: -126.998182 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -466.849987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.849987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.131364 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.187 local terms energy: -133.317571 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -396.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.735363 (E_RNA) where: Base-Base interactions energy: -304.905 where: short stacking energy: -125.174 Base-Backbone interact. energy: 0.398 local terms energy: -113.228584 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 21.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -408.809223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.809223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.799742 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -99.121 Base-Backbone interact. energy: -0.382 local terms energy: -115.220781 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -594.154909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221939 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.242 local terms energy: -159.950157 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -582.966024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121945 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.213 local terms energy: -156.214261 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -44.909 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -557.750216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373186 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.116 local terms energy: -152.215874 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -530.724926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325283 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.298 local terms energy: -148.352547 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -536.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972966 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -150.893 Base-Backbone interact. energy: -1.372 local terms energy: -134.629209 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.395 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -501.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.579497 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.636 local terms energy: -136.027823 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -474.331831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.331831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712640 (E_RNA) where: Base-Base interactions energy: -365.486 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.663 local terms energy: -125.252757 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 16.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -421.188962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.663721 (E_RNA) where: Base-Base interactions energy: -316.576 where: short stacking energy: -131.713 Base-Backbone interact. energy: 0.005 local terms energy: -126.092936 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 21.475 (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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -477.237611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.381641 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -133.675 Base-Backbone interact. energy: 1.868 local terms energy: -116.656024 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -400.655514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.655514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384178 (E_RNA) where: Base-Base interactions energy: -287.463 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.127 local terms energy: -129.794186 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 16.729 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -589.531863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828410 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.208 local terms energy: -160.423149 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -43.696 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -581.691962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913373 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.210 local terms energy: -163.957549 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -47.905 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -553.077416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112943 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -150.213 Base-Backbone interact. energy: 0.099 local terms energy: -151.158448 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -42.632 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575987 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.205 local terms energy: -142.092069 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -504.796454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.796454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847913 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -144.847 Base-Backbone interact. energy: -1.175 local terms energy: -135.635932 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -521.457138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.457138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198333 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -137.898 Base-Backbone interact. energy: 1.640 local terms energy: -137.390999 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -489.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366747 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -138.620 Base-Backbone interact. energy: 0.038 local terms energy: -142.001329 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -419.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.975629 (E_RNA) where: Base-Base interactions energy: -310.494 where: short stacking energy: -123.200 Base-Backbone interact. energy: 1.318 local terms energy: -132.799184 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 22.763 (S_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: -475.866698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.995495 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -125.204 Base-Backbone interact. energy: 0.914 local terms energy: -129.293826 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -399.182247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.888194 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -107.879 Base-Backbone interact. energy: 0.693 local terms energy: -121.204874 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 11.706 (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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -591.018280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170680 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.306 local terms energy: -152.369203 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.366718 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.015 local terms energy: -161.208390 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.470 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -556.585129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987491 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -159.057 Base-Backbone interact. energy: 1.366 local terms energy: -146.481755 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -532.961479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072029 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.322 local terms energy: -142.939690 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -500.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550971 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -131.509 Base-Backbone interact. energy: -0.992 local terms energy: -133.723560 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -527.713626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.713626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268822 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -138.441 Base-Backbone interact. energy: 0.461 local terms energy: -141.285177 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -37.142 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -475.105143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.630339 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -140.636 Base-Backbone interact. energy: -1.355 local terms energy: -119.946592 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 14.525 (S_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: -484.698161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.698161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760939 (E_RNA) where: Base-Base interactions energy: -354.235 where: short stacking energy: -123.890 Base-Backbone interact. energy: 1.245 local terms energy: -136.770449 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -406.146132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654704 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -119.244 Base-Backbone interact. energy: 0.870 local terms energy: -127.262426 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 21.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -361.686996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569041 (E_RNA) where: Base-Base interactions energy: -264.177 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.309 local terms energy: -107.083368 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 9.882 (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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.738267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970202 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.666 local terms energy: -165.226878 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -581.277659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544059 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.313 local terms energy: -149.948187 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -538.684731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354528 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -148.369 Base-Backbone interact. energy: 0.206 local terms energy: -140.492462 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.307 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -557.398515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926698 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.114 local terms energy: -149.581429 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.528 (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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -551.574356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730984 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -153.094 Base-Backbone interact. energy: 1.202 local terms energy: -136.588136 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -40.761 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -487.304689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.012430 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -132.030 Base-Backbone interact. energy: -1.057 local terms energy: -125.324574 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 8.708 (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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -506.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.262472 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.295 local terms energy: -119.067713 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 2.401 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -470.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822438 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.441 local terms energy: -132.551163 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 20.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -356.085216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.323557 (E_RNA) where: Base-Base interactions energy: -256.517 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.047 local terms energy: -107.759296 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -398.310931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.310931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.805696 (E_RNA) where: Base-Base interactions energy: -297.664 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.268 local terms energy: -119.873503 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 19.495 (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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -589.511485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005889 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.129 local terms energy: -159.374928 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.982 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -588.565179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714167 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.825 local terms energy: -157.983259 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.367 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -537.642759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.642759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145836 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -141.932 Base-Backbone interact. energy: -1.287 local terms energy: -149.871231 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -40.727 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -539.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.741081 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.166 local terms energy: -143.816998 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -44.791 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -541.213594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.697816 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.507 local terms energy: -146.648159 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -38.982 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -499.875609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985797 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -139.752 Base-Backbone interact. energy: -1.184 local terms energy: -128.347836 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.740 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -484.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493867 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.576 local terms energy: -121.625603 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -476.133351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.430220 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -135.089 Base-Backbone interact. energy: 1.729 local terms energy: -137.896029 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 18.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -438.432129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.432129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521899 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -126.532 Base-Backbone interact. energy: 2.176 local terms energy: -115.666665 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -398.194469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.194469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.630169 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.963 local terms energy: -101.683259 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 19.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.720441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784258 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.070 local terms energy: -160.950380 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.820893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827637 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.035 local terms energy: -162.208409 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -556.683252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836544 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.031 local terms energy: -140.671371 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.271809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953812 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.372 local terms energy: -155.793817 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -541.222576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.864803 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.070 local terms energy: -143.986286 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.437713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.437713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782323 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.505 local terms energy: -131.786953 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -473.136396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.136396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715581 (E_RNA) where: Base-Base interactions energy: -360.815 where: short stacking energy: -140.883 Base-Backbone interact. energy: -0.809 local terms energy: -129.091643 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 17.579 (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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -471.353883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801517 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.493 local terms energy: -125.063535 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -390.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.915767 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -124.154 Base-Backbone interact. energy: 0.193 local terms energy: -115.168733 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 25.219 (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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -459.142159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683023 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.136 local terms energy: -120.459481 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -597.507294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748173 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.217 local terms energy: -162.434482 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.297 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -588.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705922 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.000 local terms energy: -156.861231 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -563.207020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470807 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.041 local terms energy: -152.455277 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -41.246 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -530.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224756 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.509 local terms energy: -136.542691 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -529.660393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058571 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -151.271 Base-Backbone interact. energy: 0.635 local terms energy: -131.039822 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.340 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -531.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056176 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -147.132 Base-Backbone interact. energy: 3.010 local terms energy: -144.350885 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -39.700 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -469.424135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.408341 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -132.546 Base-Backbone interact. energy: 0.763 local terms energy: -128.000972 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 15.984 (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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -463.242585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314773 (E_RNA) where: Base-Base interactions energy: -347.313 where: short stacking energy: -122.548 Base-Backbone interact. energy: 0.140 local terms energy: -119.142339 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -386.412244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.337950 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -123.577 Base-Backbone interact. energy: -1.535 local terms energy: -108.069068 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 16.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -437.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.748944 (E_RNA) where: Base-Base interactions energy: -321.562 where: short stacking energy: -115.903 Base-Backbone interact. energy: 0.541 local terms energy: -120.727645 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -600.088967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425205 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.003 local terms energy: -165.885832 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.658 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -584.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628614 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.212 local terms energy: -158.788493 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -544.527630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.721963 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -156.172 Base-Backbone interact. energy: 0.162 local terms energy: -131.190739 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -530.397647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451733 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.263 local terms energy: -142.915831 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -533.460151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633907 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.446 local terms energy: -136.889978 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.979 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: 44 Temperature: 1.150000 Total energy: -539.469422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.842605 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -152.890 Base-Backbone interact. energy: 0.000 local terms energy: -143.291503 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.272 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -469.331885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.331885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972126 (E_RNA) where: Base-Base interactions energy: -353.216 where: short stacking energy: -127.984 Base-Backbone interact. energy: -1.122 local terms energy: -129.633438 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 14.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -463.930103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116647 (E_RNA) where: Base-Base interactions energy: -344.968 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.956 local terms energy: -125.192556 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 7.187 (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: 44 Temperature: 1.300000 Total energy: -476.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270425 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -140.074 Base-Backbone interact. energy: 2.382 local terms energy: -122.982846 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -376.379826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.270418 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -106.885 Base-Backbone interact. energy: -1.169 local terms energy: -123.341250 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 21.891 (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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -601.920381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372250 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.402 local terms energy: -163.749214 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.494223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892000 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.182 local terms energy: -160.949309 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.590 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -543.544392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681435 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.044 local terms energy: -134.779120 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -545.523309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965329 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.420 local terms energy: -139.448030 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -534.134188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123611 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.972 local terms energy: -141.040323 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -534.356224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.356224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829553 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.498 local terms energy: -138.999064 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -38.983 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -475.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.157996 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.473 local terms energy: -122.341211 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 18.486 (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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -494.709202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.709202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.974738 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.673 local terms energy: -134.170435 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -478.045313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.045313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.833191 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.438 local terms energy: -131.873440 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -362.789808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288799 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -112.363 Base-Backbone interact. energy: 0.288 local terms energy: -116.342155 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -594.763331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.763331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295316 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.284 local terms energy: -160.874873 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.511 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -579.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533642 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.052 local terms energy: -152.507778 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -558.578330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735327 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.429 local terms energy: -140.215400 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -546.196388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483177 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.079 local terms energy: -140.110172 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -43.192 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.787720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357844 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -140.974 Base-Backbone interact. energy: 1.391 local terms energy: -153.411294 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.750 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -532.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229849 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -151.019 Base-Backbone interact. energy: 0.412 local terms energy: -146.962573 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 2.091 (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: 46 Temperature: 1.200000 Total energy: -507.067395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.067395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948901 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.597 local terms energy: -132.931284 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -483.093303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129433 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.022 local terms energy: -143.988406 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 16.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -469.568158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497852 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.806 local terms energy: -132.442324 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -351.846276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851103 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.564 local terms energy: -98.231680 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 18.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.807724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955416 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.007 local terms energy: -158.942019 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -591.405408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659378 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.583 local terms energy: -155.830894 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -551.616734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813337 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.467 local terms energy: -143.069240 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -548.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316957 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.889 local terms energy: -143.911758 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -40.267 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: 47 Temperature: 1.100000 Total energy: -536.948302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.427474 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.394 local terms energy: -145.670263 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -529.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059018 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.540 local terms energy: -131.624760 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -516.062745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.062745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.775984 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.708 local terms energy: -138.369351 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -489.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236742 (E_RNA) where: Base-Base interactions energy: -360.048 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.644 local terms energy: -130.544073 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -467.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644529 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.055 local terms energy: -120.793885 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -366.506468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002658 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -98.058 Base-Backbone interact. energy: -1.573 local terms energy: -115.565314 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.984662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270637 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.115 local terms energy: -156.123247 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -46.910 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -583.785543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970405 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.004 local terms energy: -142.952994 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.569 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -580.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373265 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.648 local terms energy: -159.115433 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -46.311 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -545.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794776 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.579 local terms energy: -145.197646 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -538.733182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680357 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -152.155 Base-Backbone interact. energy: 0.342 local terms energy: -142.707351 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -523.713716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824666 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.113 local terms energy: -131.752152 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -529.963143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318478 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -139.508 Base-Backbone interact. energy: 2.843 local terms energy: -143.742254 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -481.486310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.486310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937626 (E_RNA) where: Base-Base interactions energy: -357.465 where: short stacking energy: -138.648 Base-Backbone interact. energy: 0.235 local terms energy: -126.706879 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -459.412016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.412016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190251 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -137.702 Base-Backbone interact. energy: 0.696 local terms energy: -123.789285 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -364.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333853 (E_RNA) where: Base-Base interactions energy: -266.643 where: short stacking energy: -109.145 Base-Backbone interact. energy: -2.678 local terms energy: -114.477558 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512726 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.003 local terms energy: -169.638463 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.170 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.929780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122125 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.636 local terms energy: -149.962616 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -46.871 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -586.660032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937592 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.156 local terms energy: -152.139223 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.245 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -542.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434871 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.218 local terms energy: -149.257739 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -38.443 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -548.158425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.158425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.838765 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -148.357 Base-Backbone interact. energy: -1.116 local terms energy: -147.504218 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -531.728584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.728584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568450 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -147.006 Base-Backbone interact. energy: 4.029 local terms energy: -136.998364 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -514.975239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.975239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225501 (E_RNA) where: Base-Base interactions energy: -386.173 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.149 local terms energy: -128.903041 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043984 (E_RNA) where: Base-Base interactions energy: -349.603 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.054 local terms energy: -136.386802 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 12.887 (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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -480.364340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.364340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281063 (E_RNA) where: Base-Base interactions energy: -351.514 where: short stacking energy: -137.840 Base-Backbone interact. energy: 0.182 local terms energy: -131.949224 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -392.114118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.141914 (E_RNA) where: Base-Base interactions energy: -292.747 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.451 local terms energy: -115.943937 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 17.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -613.480859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.480859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.688331 (E_RNA) where: Base-Base interactions energy: -449.611 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.000 local terms energy: -164.077457 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -52.010 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -580.403624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498061 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.457 local terms energy: -156.278752 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.784 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -579.248032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332914 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.003 local terms energy: -148.379674 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -547.478009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767848 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -143.485 Base-Backbone interact. energy: 6.116 local terms energy: -152.255163 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.380 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -522.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339307 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -145.258 Base-Backbone interact. energy: 0.804 local terms energy: -133.757791 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -534.475762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838353 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.505 local terms energy: -141.227710 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -516.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.839396 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -145.257 Base-Backbone interact. energy: 1.243 local terms energy: -122.812652 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -41.134 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -464.048411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.048411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523984 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.121 local terms energy: -117.472338 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -458.741171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.741171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.032434 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.632 local terms energy: -110.256235 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -401.842424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.842424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.679888 (E_RNA) where: Base-Base interactions energy: -296.905 where: short stacking energy: -112.043 Base-Backbone interact. energy: 4.491 local terms energy: -125.265965 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -617.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.696239 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -174.453772 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -598.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065313 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.126 local terms energy: -158.857992 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -47.263 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -579.934256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600104 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.366 local terms energy: -158.299757 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -542.835693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.106581 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -144.460 Base-Backbone interact. energy: 1.063 local terms energy: -145.424261 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -38.609 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -532.983691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526383 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -140.979 Base-Backbone interact. energy: -1.366 local terms energy: -145.803184 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -540.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793193 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.996 local terms energy: -127.138365 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -491.782770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.782770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827833 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.194 local terms energy: -134.040954 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -492.292982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398105 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -136.189 Base-Backbone interact. energy: 0.458 local terms energy: -117.757369 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.335 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: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -468.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569657 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -135.748 Base-Backbone interact. energy: 0.142 local terms energy: -132.855885 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 15.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -398.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.053000 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.363 local terms energy: -121.042684 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -606.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.032106 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.003 local terms energy: -168.878122 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -591.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158696 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.005 local terms energy: -159.120508 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -575.364028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846793 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.306 local terms energy: -145.205024 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.451 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -535.161983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927826 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -145.949 Base-Backbone interact. energy: 1.104 local terms energy: -141.051621 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -37.461 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -559.179558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.179558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596715 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.289 local terms energy: -139.242820 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -44.420 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -537.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153985 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -143.840 Base-Backbone interact. energy: 0.543 local terms energy: -141.266206 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -40.980 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -514.981927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.835004 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.688 local terms energy: -130.576479 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.126 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -497.807142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.239100 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.345 local terms energy: -139.588575 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -447.782221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.782221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606276 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -132.645 Base-Backbone interact. energy: 7.567 local terms energy: -121.174811 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 10.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -393.051809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.273082 (E_RNA) where: Base-Base interactions energy: -306.525 where: short stacking energy: -115.848 Base-Backbone interact. energy: 1.155 local terms energy: -100.903173 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 13.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.714977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.029793 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.000 local terms energy: -164.849213 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -593.312178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560704 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.578 local terms energy: -157.326697 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.112 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -577.291618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602552 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.546 local terms energy: -158.365133 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -575.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364091 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.349 local terms energy: -154.803769 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -535.637271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955732 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -148.993 Base-Backbone interact. energy: 1.802 local terms energy: -140.156603 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -40.649 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.469150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064316 (E_RNA) where: Base-Base interactions energy: -377.261 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.226 local terms energy: -141.577656 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.137 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -513.996482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.693851 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -144.334 Base-Backbone interact. energy: 2.469 local terms energy: -143.006825 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.148956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.073443 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -141.079 Base-Backbone interact. energy: 0.127 local terms energy: -120.230652 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -450.082873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.082873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352123 (E_RNA) where: Base-Base interactions energy: -333.571 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.300 local terms energy: -126.481674 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.230611 (E_RNA) where: Base-Base interactions energy: -308.548 where: short stacking energy: -118.651 Base-Backbone interact. energy: 3.403 local terms energy: -113.085022 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 17.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -601.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985083 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -164.067464 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.557 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -596.480985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544985 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.008 local terms energy: -161.379087 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -577.582484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745023 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.576 local terms energy: -145.887220 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.086 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -560.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771827 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -157.800 Base-Backbone interact. energy: 1.879 local terms energy: -143.033078 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.422705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500186 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -143.491 Base-Backbone interact. energy: 0.081 local terms energy: -132.783522 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730413 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -154.067 Base-Backbone interact. energy: 1.462 local terms energy: -130.572940 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -38.663 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: 54 Temperature: 1.200000 Total energy: -521.253640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.022284 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -144.513 Base-Backbone interact. energy: 1.335 local terms energy: -138.041228 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -37.981 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -467.091963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.091963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.715210 (E_RNA) where: Base-Base interactions energy: -353.751 where: short stacking energy: -139.817 Base-Backbone interact. energy: 3.224 local terms energy: -122.187999 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -40.299 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -464.160297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085353 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.049 local terms energy: -125.197730 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 9.925 (S_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: 54 Temperature: 1.350000 Total energy: -403.891488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.891488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732260 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -118.168 Base-Backbone interact. energy: -1.204 local terms energy: -109.793718 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 12.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.526531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781183 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.156 local terms energy: -163.792530 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.268 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -602.430020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576827 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.217 local terms energy: -164.980163 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.696343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027550 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.534 local terms energy: -154.416230 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.157 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.784466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054605 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.070 local terms energy: -149.698198 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.953887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933823 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -145.894 Base-Backbone interact. energy: 0.474 local terms energy: -140.761129 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -37.145 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -521.550960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.550960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.828217 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.190 local terms energy: -134.626837 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -37.047 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -507.061829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.061829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807378 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.230 local terms energy: -149.240552 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.980888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.980888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.255164 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -130.642 Base-Backbone interact. energy: 2.100 local terms energy: -128.530547 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 15.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -461.876363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.432379 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.774 local terms energy: -124.046265 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -394.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.161673 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.222 local terms energy: -117.189286 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.757921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215751 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.291276 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.394 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -599.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326616 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.003 local terms energy: -163.814730 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.807 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.198819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672999 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -162.124 Base-Backbone interact. energy: -1.187 local terms energy: -151.471728 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.292 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -563.196233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601417 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.331 local terms energy: -144.820101 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -532.665530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505340 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.897 local terms energy: -154.454327 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -521.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379322 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.332 local terms energy: -142.583981 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -478.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871371 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -139.045 Base-Backbone interact. energy: 1.375 local terms energy: -131.311621 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -505.511902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920076 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.480 local terms energy: -137.546086 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -476.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.234461 (E_RNA) where: Base-Base interactions energy: -359.536 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.007 local terms energy: -119.691721 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -399.678895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.678895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.635396 (E_RNA) where: Base-Base interactions energy: -296.591 where: short stacking energy: -106.946 Base-Backbone interact. energy: 3.579 local terms energy: -122.623737 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.273451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437704 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.003 local terms energy: -158.413116 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -593.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978958 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.002 local terms energy: -152.668229 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -578.158345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438644 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -160.227 Base-Backbone interact. energy: -1.051 local terms energy: -154.901767 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.137 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -581.449593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611363 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.249 local terms energy: -157.870766 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -526.732834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557901 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.532 local terms energy: -149.240519 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -40.080 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -483.739757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456899 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -135.623 Base-Backbone interact. energy: -1.921 local terms energy: -130.766570 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 11.717 (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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014563 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -133.808 Base-Backbone interact. energy: 1.952 local terms energy: -128.027709 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -34.932 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -475.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.724164 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -136.556 Base-Backbone interact. energy: 0.045 local terms energy: -132.351614 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -489.519777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.154511 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.275 local terms energy: -128.723006 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -386.190407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.338721 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.292 local terms energy: -106.745158 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 16.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.861024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.957735 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.018 local terms energy: -160.788562 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.174 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -595.569499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837024 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.004 local terms energy: -161.890807 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.495 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -574.595089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741109 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -159.840 Base-Backbone interact. energy: -2.283 local terms energy: -148.624916 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.707 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -569.037868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259582 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.419 local terms energy: -155.895178 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -46.605 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -540.156172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333925 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -156.071 Base-Backbone interact. energy: 0.639 local terms energy: -135.366177 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -40.467 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -473.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048435 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -135.724 Base-Backbone interact. energy: 2.292 local terms energy: -126.757091 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -482.092585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.207277 (E_RNA) where: Base-Base interactions energy: -352.913 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.031 local terms energy: -132.263137 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -508.183538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942748 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -142.607 Base-Backbone interact. energy: 1.746 local terms energy: -134.353426 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -506.159491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.456569 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.431 local terms energy: -130.406932 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -386.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330119 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.315 local terms energy: -99.216105 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 15.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.605642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.605642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718499 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -170.166 Base-Backbone interact. energy: 0.023 local terms energy: -165.842108 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -596.767456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899272 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.239 local terms energy: -163.515434 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -570.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542073 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -163.471 Base-Backbone interact. energy: -1.691 local terms energy: -149.630056 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075601 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.294 local terms energy: -151.761207 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -537.007124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.007124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393389 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -147.402 Base-Backbone interact. energy: 1.265 local terms energy: -133.653859 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -33.672 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: 59 Temperature: 1.150000 Total energy: -502.999845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107687 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.021 local terms energy: -130.645070 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.479 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -467.558459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.113164 (E_RNA) where: Base-Base interactions energy: -346.983 where: short stacking energy: -135.542 Base-Backbone interact. energy: 2.899 local terms energy: -135.028706 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 11.555 (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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -500.993048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.069189 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -143.094 Base-Backbone interact. energy: 0.571 local terms energy: -125.214166 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -491.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.747606 (E_RNA) where: Base-Base interactions energy: -370.212 where: short stacking energy: -135.948 Base-Backbone interact. energy: 1.136 local terms energy: -122.671182 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -378.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.299650 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -103.657 Base-Backbone interact. energy: 0.697 local terms energy: -116.505273 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -608.120528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337268 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -162.132271 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.235 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -599.992532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149703 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.003 local terms energy: -163.624664 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -582.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543782 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.047 local terms energy: -151.674709 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.622 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -570.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343107 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.701 local terms energy: -141.791036 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -44.379 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -532.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.957701 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.481 local terms energy: -136.266102 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.130 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -499.060024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.060024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926286 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -139.077 Base-Backbone interact. energy: 0.302 local terms energy: -135.773370 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -506.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.023544 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.099 local terms energy: -125.370869 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -35.465 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -460.904455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.772112 (E_RNA) where: Base-Base interactions energy: -351.236 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.445 local terms energy: -122.091259 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -487.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378570 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -137.924 Base-Backbone interact. energy: 5.358 local terms energy: -127.992800 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -359.333722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.333722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737212 (E_RNA) where: Base-Base interactions energy: -283.899 where: short stacking energy: -90.294 Base-Backbone interact. energy: 2.446 local terms energy: -86.283645 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 8.403 (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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.835214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.223214 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.156 local terms energy: -163.924187 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.076 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569015 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.006 local terms energy: -162.594770 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -579.251516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402851 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.010 local terms energy: -160.207138 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -564.660084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238985 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -158.767 Base-Backbone interact. energy: -1.101 local terms energy: -147.825318 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -43.757 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -529.594256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.594256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.967095 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.558 local terms energy: -142.885229 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -39.542 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -507.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088370 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.051 local terms energy: -130.812598 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -489.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100564 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.127 local terms energy: -125.384854 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -35.071 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -507.171974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801895 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.359 local terms energy: -130.515040 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -435.513517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729258 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.101 local terms energy: -129.897940 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 18.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -371.512560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.938009 (E_RNA) where: Base-Base interactions energy: -290.681 where: short stacking energy: -101.834 Base-Backbone interact. energy: 3.359 local terms energy: -91.615867 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786920 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.004 local terms energy: -160.139201 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -592.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036318 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.635233 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -51.099 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -591.320908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431646 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.260 local terms energy: -158.937951 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -569.414145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555821 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.755 local terms energy: -152.272249 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -44.398 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: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -549.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733622 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -153.756 Base-Backbone interact. energy: -1.235 local terms energy: -137.903800 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -36.813 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.557964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888601 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -147.325 Base-Backbone interact. energy: 1.001 local terms energy: -136.779646 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -528.274697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251423 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.249 local terms energy: -135.704373 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -492.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282275 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -125.787 Base-Backbone interact. energy: 0.457 local terms energy: -141.278630 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -496.579929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.579929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172862 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.139 local terms energy: -141.925928 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 19.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -399.453382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.453382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.731816 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -116.841 Base-Backbone interact. energy: 0.298 local terms energy: -96.841483 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -607.387282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660593 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.165 local terms energy: -170.851825 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.405 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -597.832289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303543 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.041 local terms energy: -163.885034 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -595.627638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948390 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.050 local terms energy: -158.659643 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -573.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336681 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -156.412 Base-Backbone interact. energy: -1.152 local terms energy: -155.194385 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.176568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407473 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -145.596 Base-Backbone interact. energy: 0.165 local terms energy: -143.097696 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -501.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917897 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.360 local terms energy: -129.162049 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -519.579112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.605387 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -142.576 Base-Backbone interact. energy: 0.014 local terms energy: -140.451519 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -506.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.222135 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.671 local terms energy: -132.736261 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 18.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -480.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.713415 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -140.117 Base-Backbone interact. energy: 5.347 local terms energy: -125.562522 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.924 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -460.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.367565 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -120.586 Base-Backbone interact. energy: 1.116 local terms energy: -113.730038 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -598.246794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479752 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.292 local terms energy: -159.197466 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.634891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104915 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.002 local terms energy: -168.140399 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -581.763527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484983 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.012 local terms energy: -155.983441 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -45.985 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -595.250584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.250584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469435 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.219 local terms energy: -166.235122 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.077 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -541.146775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.146775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013735 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -140.897 Base-Backbone interact. energy: 2.524 local terms energy: -146.479570 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -38.796 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -496.868323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538624 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.717 local terms energy: -144.397522 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -524.359220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.473368 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.239 local terms energy: -130.597550 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 16.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -502.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352762 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.348 local terms energy: -128.682460 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -477.615072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.044900 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.666 local terms energy: -127.797823 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -466.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658296 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.223 local terms energy: -120.831019 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.519301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.725646 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.093 local terms energy: -165.285817 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -576.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572531 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.298 local terms energy: -152.849637 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.711777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015744 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.615 local terms energy: -156.745053 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.859 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -580.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042813 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.002 local terms energy: -150.695650 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -536.073032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078503 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.447 local terms energy: -142.462779 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -525.292543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111082 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.002 local terms energy: -146.591585 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 13.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.611711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.611711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738450 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.996 local terms energy: -144.874497 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -504.365955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.365955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.525198 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -145.881 Base-Backbone interact. energy: 0.199 local terms energy: -129.316723 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -502.046514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295925 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -140.026 Base-Backbone interact. energy: 3.365 local terms energy: -129.767491 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -470.472981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.726307 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.011 local terms energy: -133.907831 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -592.976209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104791 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.521 local terms energy: -160.900004 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420154 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.002 local terms energy: -167.459297 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -53.279 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -578.857169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945624 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.260 local terms energy: -155.599644 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.910379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498180 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.021 local terms energy: -153.146774 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.682 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -542.423236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142648 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.165 local terms energy: -149.332322 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -529.427302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.427302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036843 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.841 local terms energy: -134.908186 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.262 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -517.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.445416 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.267 local terms energy: -141.858307 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -490.687073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.783171 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.520 local terms energy: -130.870411 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -500.772685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.772685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095366 (E_RNA) where: Base-Base interactions energy: -358.821 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.067 local terms energy: -146.333172 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -436.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.023739 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.668 local terms energy: -124.168977 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -589.356864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559839 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.313 local terms energy: -164.380672 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.685 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.814034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192328 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.386 local terms energy: -162.766308 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -579.272886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711078 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.006 local terms energy: -154.996880 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -47.801 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -584.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011210 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.239 local terms energy: -150.548956 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -541.511482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.511482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929930 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.017 local terms energy: -154.194600 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -529.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001277 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.457 local terms energy: -137.085395 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -41.425 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -501.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520702 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -139.530 Base-Backbone interact. energy: 1.685 local terms energy: -131.089442 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -521.246094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379534 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -140.494 Base-Backbone interact. energy: 1.451 local terms energy: -136.307185 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.290986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.290986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.669765 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.111 local terms energy: -124.202802 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -454.881304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.881304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619088 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.507 local terms energy: -121.581213 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -603.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515361 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.866781 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -583.037342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344181 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.686 local terms energy: -163.076620 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -45.792 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -596.222920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532438 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.030 local terms energy: -160.339578 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.583 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -574.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497354 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.020 local terms energy: -154.285621 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -552.314622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021265 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.007 local terms energy: -156.640881 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -534.870573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508477 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -142.634 Base-Backbone interact. energy: -1.051 local terms energy: -142.856414 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.055 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -510.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014960 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.204 local terms energy: -123.026144 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.009 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.844607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.844607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474188 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.181 local terms energy: -118.025452 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -498.031200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718106 (E_RNA) where: Base-Base interactions energy: -360.084 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.017 local terms energy: -139.617773 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -480.827101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737570 (E_RNA) where: Base-Base interactions energy: -360.876 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.025 local terms energy: -122.836738 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -612.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.524528 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.043 local terms energy: -170.022221 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.366 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.373722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700915 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.003 local terms energy: -159.316656 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997431 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.210 local terms energy: -162.304552 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -46.089 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -590.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330750 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.000 local terms energy: -165.741171 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -550.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179132 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.027 local terms energy: -147.971537 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -520.096594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.096594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904234 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -143.648 Base-Backbone interact. energy: 0.558 local terms energy: -142.762971 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -523.536560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795299 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.500 local terms energy: -140.142130 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -38.945 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -496.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362374 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -133.475 Base-Backbone interact. energy: 0.023 local terms energy: -124.446126 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -494.824037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804814 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -137.201 Base-Backbone interact. energy: 1.941 local terms energy: -133.670965 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -477.576965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.556814 (E_RNA) where: Base-Base interactions energy: -346.813 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.114 local terms energy: -132.630072 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -40.007 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.474487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739002 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.966987 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591442 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.639765 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -594.824441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034804 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.220 local terms energy: -161.128366 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -569.646499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704214 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.306 local terms energy: -146.982459 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.988802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902863 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -153.557 Base-Backbone interact. energy: 3.544 local terms energy: -138.210426 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -535.383018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399586 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.214 local terms energy: -159.480646 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 16.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -528.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316999 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -140.534 Base-Backbone interact. energy: 0.178 local terms energy: -143.824377 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -503.656991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.656991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.932911 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.343 local terms energy: -127.004218 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -486.096997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129726 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.151 local terms energy: -119.882056 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -472.110011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.110011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556859 (E_RNA) where: Base-Base interactions energy: -350.028 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.036 local terms energy: -126.493481 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.283789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.283789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500688 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.001 local terms energy: -167.424139 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.568 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -601.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077520 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.122 local terms energy: -169.807037 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.055 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780055 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.003 local terms energy: -157.511934 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338869 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.435 local terms energy: -144.721090 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.687909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.928504 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -152.820 Base-Backbone interact. energy: 1.330 local terms energy: -139.070816 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -519.880327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292501 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -139.299 Base-Backbone interact. energy: 2.458 local terms energy: -144.015675 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -515.102571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354690 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.308 local terms energy: -141.084499 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 13.252 (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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -484.622372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.622372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066848 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.298 local terms energy: -127.094981 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -477.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.286731 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -120.617 Base-Backbone interact. energy: 0.584 local terms energy: -133.891624 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -480.674443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.674443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.399884 (E_RNA) where: Base-Base interactions energy: -357.383 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.160 local terms energy: -126.176326 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -617.659268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.659268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813379 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.003 local terms energy: -170.105005 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.398 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -605.904425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989177 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.802000 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.971 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -571.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586799 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.509 local terms energy: -145.090586 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.214080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815803 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -165.598 Base-Backbone interact. energy: 0.000 local terms energy: -157.967705 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -521.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546291 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.274 local terms energy: -134.333099 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -41.210 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -517.356181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546121 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.814 local terms energy: -139.188149 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328246 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.022 local terms energy: -144.099526 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.760052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.760052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.765766 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.021 local terms energy: -135.699317 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107849 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -128.728 Base-Backbone interact. energy: 4.300 local terms energy: -133.250787 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -453.545152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.545152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418591 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.058 local terms energy: -108.968215 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555243 (E_RNA) where: Base-Base interactions energy: -453.035 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.006 local terms energy: -156.514245 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.962 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -585.498005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745356 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.621 local terms energy: -159.684197 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.704 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -597.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520773 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.003 local terms energy: -164.515819 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -593.156569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391379 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -163.929 Base-Backbone interact. energy: 0.330 local terms energy: -157.179884 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -540.149197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441557 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.500 local terms energy: -133.778242 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -525.319649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.319649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711876 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -144.802077 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 13.392 (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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -503.359285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.359285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713817 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.394 local terms energy: -138.830236 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -488.861251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.445498 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -143.895 Base-Backbone interact. energy: -1.026 local terms energy: -131.838417 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 8.584 (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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -492.359467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.572085 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.626 local terms energy: -133.419759 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -40.213 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -426.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373411 (E_RNA) where: Base-Base interactions energy: -318.226 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.008 local terms energy: -110.139648 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.933777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178057 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.618 local terms energy: -163.715037 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -601.848127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073761 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.008 local terms energy: -159.112363 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.714827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162970 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -166.564 Base-Backbone interact. energy: 0.306 local terms energy: -162.346622 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.448 (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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -585.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.865369 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.011 local terms energy: -156.599123 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.392 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -537.957763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271291 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.000 local terms energy: -153.363600 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -548.328968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.744692 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.574 local terms energy: -140.880510 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -40.119 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.137590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.137590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797123 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -143.893 Base-Backbone interact. energy: 2.084 local terms energy: -133.656362 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -470.217617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.217617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011134 (E_RNA) where: Base-Base interactions energy: -372.997 where: short stacking energy: -142.612 Base-Backbone interact. energy: 1.317 local terms energy: -108.331215 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -499.378678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070538 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -132.296 Base-Backbone interact. energy: 1.076 local terms energy: -134.787337 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -419.895934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.117183 (E_RNA) where: Base-Base interactions energy: -327.377 where: short stacking energy: -115.783 Base-Backbone interact. energy: 0.151 local terms energy: -95.890548 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -588.917463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099989 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.672 local terms energy: -159.489602 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.042052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060459 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.202967 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -601.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227327 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -168.487973 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.259713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309332 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.004 local terms energy: -147.090408 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -533.635767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070119 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.002 local terms energy: -147.335660 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.698888 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.237 local terms energy: -140.776449 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -505.764919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.646216 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.279 local terms energy: -134.383948 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -491.677306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037666 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.044 local terms energy: -125.360891 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -448.167980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291749 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -131.521 Base-Backbone interact. energy: -1.605 local terms energy: -107.812638 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -417.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.904530 (E_RNA) where: Base-Base interactions energy: -318.597 where: short stacking energy: -110.187 Base-Backbone interact. energy: 1.129 local terms energy: -104.437066 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.753654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.753654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016618 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.007 local terms energy: -167.907882 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.971546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199653 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -164.910 Base-Backbone interact. energy: -1.315 local terms energy: -154.861114 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.712556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906591 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.000 local terms energy: -158.890514 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.383 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372422 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.016 local terms energy: -156.144100 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.176 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905686 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.932 local terms energy: -140.468123 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -528.490953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.882637 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.020 local terms energy: -145.072495 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 10.392 (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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -524.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302954 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.232 local terms energy: -147.177120 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -498.678744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762188 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.745 local terms energy: -135.523822 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -35.707 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -418.840141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.840141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135920 (E_RNA) where: Base-Base interactions energy: -305.248 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.606 local terms energy: -123.282085 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -420.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.850611 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.059 local terms energy: -89.035750 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 4.830 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -615.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348040 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.001 local terms energy: -173.593476 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170259 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.002 local terms energy: -156.244666 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.246 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -569.591513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697038 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -155.274 Base-Backbone interact. energy: -1.252 local terms energy: -149.912723 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -549.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381574 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -154.439 Base-Backbone interact. energy: 0.259 local terms energy: -135.332763 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.514 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -594.863297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182007 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.001 local terms energy: -153.669077 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.369 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -524.986466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779021 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -148.011 Base-Backbone interact. energy: 2.618 local terms energy: -138.188574 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.718489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.525624 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.267 local terms energy: -142.142980 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 10.807 (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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -500.674067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.789333 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -135.446 Base-Backbone interact. energy: 1.740 local terms energy: -131.149979 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -39.202 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -440.440433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.496626 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.432 local terms energy: -117.786953 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -414.844494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.844494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111936 (E_RNA) where: Base-Base interactions energy: -306.248 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.224 local terms energy: -113.640186 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -602.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408051 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.248 local terms energy: -161.275595 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.200683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523693 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.001 local terms energy: -156.440431 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.372035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979563 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.604 local terms energy: -151.561321 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -547.193078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576122 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -148.620 Base-Backbone interact. energy: 0.613 local terms energy: -149.148485 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -40.990 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.457419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065044 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -155.511264 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.154925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124983 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -143.160 Base-Backbone interact. energy: 0.914 local terms energy: -133.236810 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -521.742094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.151069 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.512 local terms energy: -131.872748 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -506.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551474 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.010 local terms energy: -138.580849 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -457.772474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.772474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.852494 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.949 local terms energy: -123.918870 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -451.202999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.202999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892618 (E_RNA) where: Base-Base interactions energy: -332.457 where: short stacking energy: -118.995 Base-Backbone interact. energy: 0.271 local terms energy: -125.706630 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -607.784717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.842216 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.253 local terms energy: -163.356366 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -610.901722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011841 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -169.444 Base-Backbone interact. energy: 0.140 local terms energy: -164.593185 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -581.870298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001114 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.501 local terms energy: -157.427243 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -589.219135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633865 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.003 local terms energy: -163.517452 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.425 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -548.262681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.262681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487862 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.762 local terms energy: -150.118647 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.850 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -503.852985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.196536 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -137.448 Base-Backbone interact. energy: 1.024 local terms energy: -140.452220 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.092 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: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -529.365553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.365553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592510 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -144.002 Base-Backbone interact. energy: 4.071 local terms energy: -137.833621 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033110 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.209 local terms energy: -139.516151 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -448.585009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.585009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.692212 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -117.514 Base-Backbone interact. energy: -1.233 local terms energy: -123.537077 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -470.529625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.808699 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -127.669 Base-Backbone interact. energy: 0.340 local terms energy: -128.553300 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.729 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: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.644000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746016 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.006 local terms energy: -171.316369 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -52.546 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.849590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413950 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.209207 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.430 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -601.664530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810963 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -162.233703 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.693 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -575.756188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263057 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -160.163 Base-Backbone interact. energy: -1.409 local terms energy: -157.629900 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -44.268 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -546.360493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.360493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903544 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -149.108 Base-Backbone interact. energy: 0.782 local terms energy: -150.727922 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -515.184121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217347 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.102 local terms energy: -129.499972 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -528.448812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.563349 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.002 local terms energy: -140.476208 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 14.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -540.058170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494328 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -149.768 Base-Backbone interact. energy: 0.776 local terms energy: -145.116692 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -502.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535781 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -132.678 Base-Backbone interact. energy: 0.242 local terms energy: -130.559930 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -450.530592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.897672 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.059 local terms energy: -134.769942 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.452183 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.016 local terms energy: -168.883312 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012792 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.002 local terms energy: -165.758589 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -602.607389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874179 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.006 local terms energy: -166.179577 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -573.322441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571995 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.544 local terms energy: -147.821193 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -554.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845370 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.640 local terms energy: -150.548923 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -39.407 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.649745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750737 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.003 local terms energy: -154.164413 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 12.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -506.032275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971384 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.833 local terms energy: -132.840779 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -519.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506589 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.075 local terms energy: -141.269065 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -490.010343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.786380 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -143.332 Base-Backbone interact. energy: 1.810 local terms energy: -124.404393 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -476.744450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.744450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319943 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.003 local terms energy: -125.100737 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.719786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006185 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -165.705365 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -605.905227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080577 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.002 local terms energy: -169.492507 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.301 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -600.469197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690918 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.308086 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.109 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -572.684970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937528 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.004 local terms energy: -157.797597 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -536.540970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.540970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812297 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -157.547 Base-Backbone interact. energy: 1.952 local terms energy: -135.190469 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -524.303911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741271 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.036 local terms energy: -148.465583 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -523.962778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.962778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166358 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -153.804 Base-Backbone interact. energy: 2.830 local terms energy: -135.671639 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -41.552 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -493.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532465 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -137.992 Base-Backbone interact. energy: 0.221 local terms energy: -119.856538 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -517.056577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549269 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.009 local terms energy: -115.315818 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -483.503718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.395394 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -130.080 Base-Backbone interact. energy: 0.250 local terms energy: -124.941254 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -610.149488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237996 (E_RNA) where: Base-Base interactions energy: -448.959 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.278045 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.935745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124923 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.003 local terms energy: -158.412529 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -592.869071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064951 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.767485 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.336 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -566.738147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023445 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.282 local terms energy: -152.234952 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.100 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.874197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.941801 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.222 local terms energy: -136.055149 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -542.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510305 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.446 local terms energy: -138.434444 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -38.091 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -528.828889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035208 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.013 local terms energy: -150.323774 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -561.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960825 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.667 local terms energy: -145.000367 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.073 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -490.649243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107046 (E_RNA) where: Base-Base interactions energy: -354.668 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.214 local terms energy: -137.224901 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -33.729 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -481.016349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377887 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -131.599 Base-Backbone interact. energy: 1.197 local terms energy: -123.554015 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.297 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -609.406232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861605 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.003 local terms energy: -166.865894 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.536644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627493 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.001 local terms energy: -151.370194 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -573.983681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295465 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.809 local terms energy: -155.344480 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -44.843 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.931126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191803 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.006 local terms energy: -149.248508 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.261 (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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -540.161445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.161445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655311 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.303 local terms energy: -142.721439 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -38.031 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -520.494854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.097279 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -144.508 Base-Backbone interact. energy: 3.813 local terms energy: -125.117971 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -35.349 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -557.087008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306500 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.333 local terms energy: -144.426960 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -520.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842292 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.004 local terms energy: -146.778631 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -495.345419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.365702 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -143.112 Base-Backbone interact. energy: 0.462 local terms energy: -125.814801 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -472.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.476467 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -124.196 Base-Backbone interact. energy: 0.714 local terms energy: -128.474018 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.396 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547841 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.000 local terms energy: -167.058359 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -599.954925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522854 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.156 local terms energy: -162.927434 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.621 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -569.329905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437511 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -153.739 Base-Backbone interact. energy: -1.305 local terms energy: -148.120496 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -594.694589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959364 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.004 local terms energy: -158.442954 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567065 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -143.410 Base-Backbone interact. energy: 5.260 local terms energy: -144.089912 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -570.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129507 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.239 local terms energy: -154.457747 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.162 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -523.248987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753135 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -146.839 Base-Backbone interact. energy: 0.807 local terms energy: -129.352099 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.705 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.718149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750269 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.318 local terms energy: -136.573187 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -504.891509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523082 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.010 local terms energy: -148.680215 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -479.814610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422070 (E_RNA) where: Base-Base interactions energy: -356.511 where: short stacking energy: -133.780 Base-Backbone interact. energy: 1.180 local terms energy: -130.832955 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.932577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061686 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.001 local terms energy: -164.602691 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -602.837236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949509 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.978271 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -601.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395575 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.007 local terms energy: -161.121029 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.483 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -563.205787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241197 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -160.992 Base-Backbone interact. energy: 0.430 local terms energy: -140.889159 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -577.889828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117547 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.043 local terms energy: -148.563754 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -535.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196250 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -148.738 Base-Backbone interact. energy: 5.548 local terms energy: -148.471810 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -40.014 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -513.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154956 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.089 local terms energy: -142.016294 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -499.856057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695862 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.277 local terms energy: -122.909875 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -508.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.253927 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -151.416 Base-Backbone interact. energy: 2.235 local terms energy: -132.342838 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -487.605062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420392 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.003 local terms energy: -139.234583 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 15.815 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.952566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073501 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.003 local terms energy: -163.711787 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.471709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.954121 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -168.880490 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -601.325034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532803 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.281788 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -591.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205414 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.002 local terms energy: -157.415627 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -568.218038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669442 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -160.480 Base-Backbone interact. energy: -1.962 local terms energy: -146.982513 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.432 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -539.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597970 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.164 local terms energy: -135.129179 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808214 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -142.095 Base-Backbone interact. energy: 3.011 local terms energy: -140.574850 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.806 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -492.544243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731465 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -141.327 Base-Backbone interact. energy: 0.627 local terms energy: -134.856156 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -500.046193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024993 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -145.386 Base-Backbone interact. energy: 0.638 local terms energy: -120.521847 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -480.042073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.042073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.209571 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.001 local terms energy: -126.984921 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.644675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.644675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771637 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.083 local terms energy: -165.169984 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -598.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845438 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.122 local terms energy: -159.232786 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.742 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -597.317023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440652 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -161.725022 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.831152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173349 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.003 local terms energy: -157.385259 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.739 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -549.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007510 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.881 local terms energy: -141.028199 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -535.316519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788030 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -144.750 Base-Backbone interact. energy: 1.837 local terms energy: -146.087481 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -518.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584590 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -139.700 Base-Backbone interact. energy: 1.356 local terms energy: -138.601886 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -502.527955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.527955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646885 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -147.422 Base-Backbone interact. energy: 6.167 local terms energy: -140.716423 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -498.665701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.665701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229161 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.002 local terms energy: -141.385949 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -488.689389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516360 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -141.228 Base-Backbone interact. energy: 2.458 local terms energy: -124.138475 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.521680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960077 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.000 local terms energy: -170.812890 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -48.424 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -611.892160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139876 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.001 local terms energy: -162.642202 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.062 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -593.085350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236051 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.000 local terms energy: -154.594639 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.537 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -593.338409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497516 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.037 local terms energy: -157.707679 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.579 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -556.054430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511995 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -156.050 Base-Backbone interact. energy: 0.166 local terms energy: -133.323211 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.847430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.525681 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -138.521 Base-Backbone interact. energy: 0.038 local terms energy: -137.294029 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -36.983 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -527.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.454397 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.102 local terms energy: -131.102232 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -489.039619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.039619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113728 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.036 local terms energy: -128.104246 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 14.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -486.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.951517 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.335 local terms energy: -133.675974 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -501.490953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.002240 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -145.081 Base-Backbone interact. energy: 2.603 local terms energy: -113.713884 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976396 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.005 local terms energy: -165.164987 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.431124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727978 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.003 local terms energy: -173.744610 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.898 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -585.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286028 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.583825 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -577.416992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993890 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.017 local terms energy: -154.979177 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -562.505645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955235 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.679 local terms energy: -150.774915 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -498.218468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.218468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781812 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.363 local terms energy: -122.665202 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -506.883662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990937 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.004 local terms energy: -142.814800 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 16.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.006413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.693302 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -145.646 Base-Backbone interact. energy: 0.910 local terms energy: -122.050943 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.523 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908122 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -132.269 Base-Backbone interact. energy: 1.690 local terms energy: -127.964686 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -480.884299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870815 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -128.813 Base-Backbone interact. energy: 1.016 local terms energy: -129.628890 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.856244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172755 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.000 local terms energy: -165.515644 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.115 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -593.770921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941128 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.280 local terms energy: -162.814950 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182189 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.037 local terms energy: -158.077949 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.205 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -574.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583268 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.626 local terms energy: -139.839549 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.763 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -580.896587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001688 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.011 local terms energy: -161.317164 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.846062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965586 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.132 local terms energy: -133.702852 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 16.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -494.609289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733905 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.231 local terms energy: -139.188709 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -33.718 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -510.681464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060901 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.524 local terms energy: -142.093582 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -501.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114921 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -144.808 Base-Backbone interact. energy: -1.212 local terms energy: -126.743856 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -37.448 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -476.466139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.280014 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.501 local terms energy: -122.769964 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.108000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378638 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.889574 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.380 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -603.385825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626758 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -167.169506 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.902 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -600.196702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434818 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.238 local terms energy: -168.861061 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.876 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: 92 Temperature: 1.050000 Total energy: -570.755128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818227 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -155.042 Base-Backbone interact. energy: -1.168 local terms energy: -158.672160 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -579.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546482 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.659 local terms energy: -141.560180 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -507.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776453 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.047 local terms energy: -139.561451 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -502.205747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717791 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -136.627 Base-Backbone interact. energy: 1.106 local terms energy: -133.566291 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.512 (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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.177443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.698057 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -139.216 Base-Backbone interact. energy: 1.237 local terms energy: -133.154276 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -489.001538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429373 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -142.267 Base-Backbone interact. energy: 2.076 local terms energy: -121.315952 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -489.952945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.952945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296441 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.404 local terms energy: -122.474384 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.590404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687313 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.007 local terms energy: -168.538188 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.369 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -601.243873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334286 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.198 local terms energy: -162.289760 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -586.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767324 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.240 local terms energy: -148.318615 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.114 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -590.310252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529268 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.004 local terms energy: -154.415019 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.293 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353018 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.324 local terms energy: -147.046444 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -45.562 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -490.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.631116 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.567 local terms energy: -125.494206 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -500.003958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371227 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.115 local terms energy: -140.161186 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -499.167857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.167857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857860 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -141.085 Base-Backbone interact. energy: 0.083 local terms energy: -129.677958 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -506.364601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359147 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -142.254 Base-Backbone interact. energy: 4.847 local terms energy: -123.863500 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -485.685646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144584 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -134.840 Base-Backbone interact. energy: 2.791 local terms energy: -118.894812 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -616.138455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.247362 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.042 local terms energy: -169.698359 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.367 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.046072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250049 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.003 local terms energy: -166.751032 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.463 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -586.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653723 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.000 local terms energy: -146.839458 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -587.572671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035888 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.007 local terms energy: -152.068952 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -566.928799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102039 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -155.115 Base-Backbone interact. energy: 0.752 local terms energy: -147.888002 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -497.284107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062578 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -136.025 Base-Backbone interact. energy: 1.662 local terms energy: -133.067451 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -513.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457716 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.956 local terms energy: -137.529478 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -488.428706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.428706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966724 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.099 local terms energy: -130.449337 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 20.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -503.204777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.204777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750120 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -140.468 Base-Backbone interact. energy: 0.653 local terms energy: -133.208713 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 4.545 (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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -507.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.147579 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -132.568 Base-Backbone interact. energy: 0.833 local terms energy: -140.985498 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -41.661 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.488077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720391 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.279 local terms energy: -159.739870 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.100080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492463 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.000 local terms energy: -167.481996 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -589.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031102 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.007 local terms energy: -156.734730 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -573.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130821 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -157.581 Base-Backbone interact. energy: 0.876 local terms energy: -153.790219 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -569.723769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944650 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.061 local terms energy: -148.039276 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -47.988 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -522.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333337 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.672 local terms energy: -126.211404 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -501.294206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156851 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.681 local terms energy: -128.776298 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -528.144508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295434 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -144.985 Base-Backbone interact. energy: 5.788 local terms energy: -143.348891 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -481.672431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508390 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.006 local terms energy: -130.346806 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -491.244235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.244235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.815428 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -139.644 Base-Backbone interact. energy: 0.263 local terms energy: -112.732164 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -39.239 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.749265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997844 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.001 local terms energy: -165.945529 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -598.218455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273215 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -159.438793 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -580.791586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971419 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.422 local terms energy: -147.332408 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -591.392186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542887 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.000 local terms energy: -151.942000 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -584.277497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504311 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.005 local terms energy: -160.661123 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.310 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.293978 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.023 local terms energy: -137.510729 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -522.444527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.444527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868668 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -145.622 Base-Backbone interact. energy: 1.581 local terms energy: -132.589540 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -41.573 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -499.800416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.176791 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -139.033 Base-Backbone interact. energy: 1.533 local terms energy: -137.646655 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 5.376 (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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -500.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659162 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -142.416 Base-Backbone interact. energy: 2.482 local terms energy: -131.154102 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -493.011902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.851757 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.267 local terms energy: -126.309313 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.435861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754231 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.588 local terms energy: -171.143702 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951101 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -177.544 Base-Backbone interact. energy: -0.002 local terms energy: -155.697899 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.930 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: 97 Temperature: 1.000000 Total energy: -581.653439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718610 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -164.482 Base-Backbone interact. energy: -1.246 local terms energy: -151.227896 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -583.266933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619062 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.078 local terms energy: -154.947685 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -577.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960976 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.073 local terms energy: -160.809442 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -540.020798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135194 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -151.053 Base-Backbone interact. energy: 1.347 local terms energy: -136.846641 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -516.289411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.289411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225679 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.119 local terms energy: -136.247751 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -39.428 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -515.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056359 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -147.100 Base-Backbone interact. energy: -1.202 local terms energy: -127.286325 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 3.477 (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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -496.155465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.155465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764127 (E_RNA) where: Base-Base interactions energy: -368.457 where: short stacking energy: -132.661 Base-Backbone interact. energy: 1.884 local terms energy: -130.191591 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -36.172 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -504.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236832 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.007 local terms energy: -136.378334 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 15.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -605.741884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925974 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.004 local terms energy: -160.910513 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.830920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041305 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.000 local terms energy: -164.388221 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.564 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -576.752780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850815 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -166.201 Base-Backbone interact. energy: 0.128 local terms energy: -150.461346 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.899418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960815 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.696 local terms energy: -150.904228 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -571.896387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229264 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.004 local terms energy: -145.181200 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.651148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066317 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -148.281 Base-Backbone interact. energy: 3.805 local terms energy: -140.795677 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -533.184807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.825239 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -143.436 Base-Backbone interact. energy: 0.647 local terms energy: -145.070701 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -485.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540117 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -136.138 Base-Backbone interact. energy: 2.046 local terms energy: -124.859540 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -517.330827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701561 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -142.285 Base-Backbone interact. energy: 0.258 local terms energy: -134.583433 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -39.855 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -469.668991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005967 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.076 local terms energy: -135.983450 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 14.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.171445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236693 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -164.602931 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -609.188549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226182 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.123 local terms energy: -166.652089 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -581.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712845 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.456 local terms energy: -153.199318 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -566.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072715 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.166 local terms energy: -138.178844 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -44.083 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -561.040830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173160 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -154.535 Base-Backbone interact. energy: -1.068 local terms energy: -139.552937 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -540.663009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.663009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881828 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -154.563 Base-Backbone interact. energy: 0.150 local terms energy: -133.304078 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -42.551 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -525.695667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.695667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.956322 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.144 local terms energy: -135.730749 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -501.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638423 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.242 local terms energy: -106.926109 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -38.689 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -506.819338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.380429 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -142.504 Base-Backbone interact. energy: 0.023 local terms energy: -141.837494 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -491.678672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765917 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.011 local terms energy: -130.562035 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 14.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -615.264460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.264460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.445007 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.001 local terms energy: -170.107443 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.616990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036416 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.000 local terms energy: -164.204957 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.326 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -584.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270090 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -149.371201 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -571.042663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331102 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.005 local terms energy: -146.457583 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -569.976575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485503 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.214 local terms energy: -155.667120 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -43.952 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -549.537849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728897 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -154.769 Base-Backbone interact. energy: 2.123 local terms energy: -144.863350 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -530.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505140 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.462 local terms energy: -137.537171 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -39.138 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -523.346189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686795 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -155.491 Base-Backbone interact. energy: 0.505 local terms energy: -125.152887 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -493.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865464 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.079 local terms energy: -128.994745 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -489.999074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.999074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796079 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -127.942 Base-Backbone interact. energy: 2.498 local terms energy: -131.669714 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.105078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176617 (E_RNA) where: Base-Base interactions energy: -452.255 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.242 local terms energy: -158.985872 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.579786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849077 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.203 local terms energy: -164.264306 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.413 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.463172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711253 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.126 local terms energy: -164.180192 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -570.094260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475949 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.629 local terms energy: -152.853597 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -561.869940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997067 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.000 local terms energy: -144.292676 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.877 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -529.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560492 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.263 local terms energy: -146.152036 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -541.316251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891319 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -155.495 Base-Backbone interact. energy: 1.641 local terms energy: -144.182643 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136369 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -147.373 Base-Backbone interact. energy: 1.821 local terms energy: -132.112439 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -479.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543889 (E_RNA) where: Base-Base interactions energy: -346.268 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.074 local terms energy: -149.273792 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 15.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -476.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533651 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.547 local terms energy: -115.747026 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.481470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039170 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.044863 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.679 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.244681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.800427 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.005 local terms energy: -160.570108 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.679145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822223 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.051 local terms energy: -159.079696 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -44.706 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: 102 Temperature: 1.050000 Total energy: -587.433656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897498 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.002 local terms energy: -159.062111 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.502 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -564.796928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600159 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.003 local terms energy: -148.621050 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -44.152 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -522.912387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.943223 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.728 local terms energy: -135.077790 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -42.198 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.910814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944794 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.562 local terms energy: -133.425707 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -528.504128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067518 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -143.369 Base-Backbone interact. energy: 1.564 local terms energy: -142.302607 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.160 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -471.928587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870058 (E_RNA) where: Base-Base interactions energy: -353.118 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.100 local terms energy: -123.651714 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -475.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.073064 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -132.721 Base-Backbone interact. energy: 1.241 local terms energy: -137.172450 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 11.557 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942886 (E_RNA) where: Base-Base interactions energy: -449.974 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.967563 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -575.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896684 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -155.482 Base-Backbone interact. energy: 1.814 local terms energy: -160.797962 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.860 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -594.391206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905810 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.240 local terms energy: -158.715337 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -565.974831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177761 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.003 local terms energy: -137.811012 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -581.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686760 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.002 local terms energy: -152.514622 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -52.062 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497418 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -145.562 Base-Backbone interact. energy: 0.959 local terms energy: -143.230227 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -40.675 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -530.252930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658454 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -147.011 Base-Backbone interact. energy: 0.620 local terms energy: -137.624389 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -42.596 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -494.529880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.529880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340161 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -136.213 Base-Backbone interact. energy: 3.704 local terms energy: -130.264544 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.273 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -517.742469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.742469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.409493 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.005 local terms energy: -132.792479 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -458.928745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.928745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.982603 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.106 local terms energy: -114.239126 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.399747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.399747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728342 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.001 local terms energy: -166.525207 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -579.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033323 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.867 local terms energy: -154.897597 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.584512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751554 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.001 local terms energy: -160.032571 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.576 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -571.518465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848416 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.019 local terms energy: -148.938688 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -537.181592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160679 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.521 local terms energy: -144.684605 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -37.264 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -574.839733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995071 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.003 local terms energy: -149.185497 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -512.093184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.196072 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -130.930 Base-Backbone interact. energy: 1.193 local terms energy: -149.341879 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -39.914 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -510.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048440 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.039 local terms energy: -117.381699 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -464.365368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911347 (E_RNA) where: Base-Base interactions energy: -346.022 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.014 local terms energy: -131.875492 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 13.546 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -484.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.965042 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.134 local terms energy: -119.944042 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.818083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933989 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.004 local terms energy: -161.584258 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -594.383406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982575 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.002 local terms energy: -154.150249 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.358074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615489 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.790 local terms energy: -147.898122 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -582.736067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090798 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.575 local terms energy: -152.943918 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -551.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118032 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.897 local terms energy: -135.085447 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -577.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153582 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.001 local terms energy: -146.293143 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.372 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -517.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742384 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.173 local terms energy: -139.523582 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -512.630766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.630766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141730 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.794 local terms energy: -137.990830 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -490.705795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592966 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.048 local terms energy: -133.010525 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 13.887 (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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -474.765954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361876 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.428 local terms energy: -129.404127 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.253951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376389 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.013 local terms energy: -154.142093 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.646 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -598.990176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236465 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.000 local terms energy: -164.771043 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -593.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939339 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.001 local terms energy: -162.689858 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -574.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180358 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.645 local terms energy: -150.423524 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.692 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -534.861291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199577 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -148.240 Base-Backbone interact. energy: 0.157 local terms energy: -142.062688 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -579.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945222 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.122 local terms energy: -157.306422 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -48.980 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.183144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261356 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -144.837 Base-Backbone interact. energy: 1.015 local terms energy: -131.389345 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -512.688771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.688771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177294 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.688 local terms energy: -130.773532 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.068 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -467.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378741 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -130.839 Base-Backbone interact. energy: 0.390 local terms energy: -144.087374 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -498.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793352 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.218 local terms energy: -128.415192 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018068 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.004 local terms energy: -161.257907 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -598.241195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387156 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.013 local terms energy: -162.994239 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705058 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.003 local terms energy: -156.963722 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.519 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -555.462288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794897 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -159.288 Base-Backbone interact. energy: 2.697 local terms energy: -148.676513 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -558.880164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270234 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.334 local terms energy: -149.194762 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -43.012 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: 107 Temperature: 1.150000 Total energy: -583.830847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281036 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.599 local terms energy: -158.344549 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.215 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.666597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394381 (E_RNA) where: Base-Base interactions energy: -382.750 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.991 local terms energy: -147.653541 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -515.871086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.871086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518752 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -141.517 Base-Backbone interact. energy: 1.688 local terms energy: -137.702334 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -487.859332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.859332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352470 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.749 local terms energy: -131.598646 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -532.451520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940851 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.038 local terms energy: -135.332294 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.176 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097562 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.005 local terms energy: -162.394409 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.389262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571753 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.004 local terms energy: -165.216843 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -558.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627464 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -159.352 Base-Backbone interact. energy: 4.325 local terms energy: -144.311184 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.803 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -582.746283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131321 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.240 local terms energy: -156.197737 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -587.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543063 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.001 local terms energy: -158.993907 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.946 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -536.094233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.094233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326626 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.736 local terms energy: -132.782501 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -40.513 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -529.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506036 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -144.088 Base-Backbone interact. energy: 0.944 local terms energy: -139.055594 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.989 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -530.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548123 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.941 local terms energy: -134.743609 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.471 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -543.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963479 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.007 local terms energy: -140.649744 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -48.945 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -449.769077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844046 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.089 local terms energy: -127.852339 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -599.077392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256026 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.054 local terms energy: -161.836908 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.794599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421475 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.124 local terms energy: -161.495483 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.013 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -556.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738356 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -153.363 Base-Backbone interact. energy: 0.493 local terms energy: -150.746601 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -41.315 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -593.626564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791350 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.003 local terms energy: -156.880107 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -579.603696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142283 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.002 local terms energy: -149.951670 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -546.517511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266604 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.694 local terms energy: -141.713485 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.372 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -514.527347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.527347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074730 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -141.984 Base-Backbone interact. energy: 0.147 local terms energy: -128.606703 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -37.209 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -551.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802014 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.001 local terms energy: -144.724691 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.214 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -505.622200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829442 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -139.677 Base-Backbone interact. energy: 4.176 local terms energy: -130.993721 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -466.001392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502955 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.105 local terms energy: -123.418854 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 15.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.058229 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.293 local terms energy: -167.873631 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -606.567787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.666954 (E_RNA) where: Base-Base interactions energy: -451.864 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.009 local terms energy: -156.245285 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006217 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.002 local terms energy: -161.211786 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -541.403998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026802 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -143.357 Base-Backbone interact. energy: -1.637 local terms energy: -144.941829 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -553.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487513 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.774 local terms energy: -146.046126 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -45.781 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -560.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730855 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.293 local terms energy: -142.289888 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -47.704 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -562.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731341 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.001 local terms energy: -148.483106 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.923 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -496.393048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833735 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.266 local terms energy: -130.117012 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -36.766 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -484.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652598 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -129.749 Base-Backbone interact. energy: 1.047 local terms energy: -117.937774 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -447.284878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.705252 (E_RNA) where: Base-Base interactions energy: -335.096 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.164 local terms energy: -129.808918 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -603.264973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398389 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.002 local terms energy: -164.704014 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.981981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164688 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.005 local terms energy: -163.262579 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -587.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365935 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.002 local terms energy: -154.961927 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.423 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.643716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197720 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -164.474 Base-Backbone interact. energy: -1.109 local terms energy: -151.455164 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.768 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -539.435156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735718 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.283 local terms energy: -143.453923 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -42.821 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -576.779400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265079 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.005 local terms energy: -152.964723 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.870 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -572.300354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735899 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -145.531370 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.332 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -511.392142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.857973 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.540 local terms energy: -130.001881 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -497.001473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513131 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -137.042 Base-Backbone interact. energy: 0.187 local terms energy: -129.337075 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.512 (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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -426.353266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.353266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.663862 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -117.744 Base-Backbone interact. energy: -1.450 local terms energy: -129.152962 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 14.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -612.893982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.893982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018369 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -168.466745 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -601.448175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590530 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.730 local terms energy: -157.989970 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -574.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670255 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.325 local terms energy: -156.536857 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.132 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482459 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.005 local terms energy: -162.933652 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.580 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -568.594195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897778 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.003 local terms energy: -132.214855 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -525.868872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.189603 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.451 local terms energy: -135.436313 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.460 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.901901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465652 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.108 local terms energy: -137.460096 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -37.620 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: 112 Temperature: 1.250000 Total energy: -561.938696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433444 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.022 local terms energy: -147.708663 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -500.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.686626 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -144.352 Base-Backbone interact. energy: -1.411 local terms energy: -114.551017 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -36.345 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -448.384275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.026747 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.003 local terms energy: -122.923554 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -604.297775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513367 (E_RNA) where: Base-Base interactions energy: -452.639 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.000 local terms energy: -153.032025 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -604.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902669 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.661412 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -569.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216851 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.794 local terms energy: -133.116410 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061540 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.853333 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.119 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -585.130458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453608 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -167.753 Base-Backbone interact. energy: 0.040 local terms energy: -155.736978 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -529.755632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096065 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -142.991 Base-Backbone interact. energy: 0.189 local terms energy: -133.488328 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.897 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -510.709317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443413 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -133.921 Base-Backbone interact. energy: 0.486 local terms energy: -135.036510 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -546.270685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628964 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.002 local terms energy: -135.178886 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -496.153670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.153670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.569773 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -137.076 Base-Backbone interact. energy: 1.511 local terms energy: -125.793986 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -38.384 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -458.959679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.959679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.259083 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.036 local terms energy: -134.030994 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -610.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713819 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.002 local terms energy: -164.444040 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.515205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838360 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.003 local terms energy: -162.118535 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.405 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -600.928216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284768 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.000 local terms energy: -161.746369 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.881 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -564.387339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425443 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.628 local terms energy: -144.493006 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -583.212761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421412 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.006 local terms energy: -161.639743 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -541.514851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.514851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207901 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -149.974 Base-Backbone interact. energy: 1.741 local terms energy: -138.720133 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -556.848304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455258 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.012 local terms energy: -140.313836 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -494.419630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756476 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -137.869 Base-Backbone interact. energy: 1.087 local terms energy: -133.269836 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -506.650752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226979 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -149.830 Base-Backbone interact. energy: 3.054 local terms energy: -119.753145 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -441.367867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889673 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.235 local terms energy: -107.820623 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 12.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -612.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235043 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.289 local terms energy: -172.101429 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.034 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.099623 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -164.009048 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -584.054765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217900 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.148121 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.163 (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: 115 Temperature: 1.050000 Total energy: -587.884956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929647 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.911189 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -571.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542336 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.579 local terms energy: -153.480477 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -564.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443268 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.009 local terms energy: -148.599475 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -536.141018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545957 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -146.919 Base-Backbone interact. energy: 0.706 local terms energy: -138.716320 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -505.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190512 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -142.442 Base-Backbone interact. energy: 2.196 local terms energy: -121.631393 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -509.151662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.151662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596532 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -137.637 Base-Backbone interact. energy: -1.350 local terms energy: -127.869790 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -451.038839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.345986 (E_RNA) where: Base-Base interactions energy: -342.474 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.183 local terms energy: -125.926432 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 17.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.649860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.687907 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.591153 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.101282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223977 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.281 local terms energy: -161.021997 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.324 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -596.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255527 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.392196 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.567 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -579.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454404 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.002 local terms energy: -152.431109 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -572.545038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103088 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.172 local terms energy: -152.645516 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -561.336808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835757 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.289 local terms energy: -148.982303 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.443184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307347 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -151.430 Base-Backbone interact. energy: 2.905 local terms energy: -139.504717 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -491.856976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142343 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -135.783 Base-Backbone interact. energy: 2.177 local terms energy: -110.262378 where: bonds (distance) C4'-P energy: -6.384 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -443.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965849 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -127.470 Base-Backbone interact. energy: 0.604 local terms energy: -134.108140 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 18.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -498.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.999175 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -135.976 Base-Backbone interact. energy: -0.215 local terms energy: -126.439715 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.239063 (E_RNA) where: Base-Base interactions energy: -451.167 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.002 local terms energy: -160.070465 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.392752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619939 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.042 local terms energy: -162.318220 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -23.356 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -604.442418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546215 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.491191 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -587.442001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741454 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.010 local terms energy: -155.881051 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -49.222 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -591.102030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515113 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.843984 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -542.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331441 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -154.241 Base-Backbone interact. energy: 1.587 local terms energy: -142.719522 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -545.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691747 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.262 local terms energy: -140.978169 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -44.717 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -508.664409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342406 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -146.640 Base-Backbone interact. energy: 0.471 local terms energy: -131.527442 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -459.042559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.042559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.073625 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.422 local terms energy: -125.132756 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 14.031 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -506.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653889 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -146.560 Base-Backbone interact. energy: 2.829 local terms energy: -128.432890 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.915 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.306336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.641486 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.435 local terms energy: -168.905552 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -47.936 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567398 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.628449 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388567 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.001 local terms energy: -158.020983 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -582.682525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020850 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.003 local terms energy: -150.710098 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.805 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -591.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292134 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.201725 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -538.938082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.292541 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -155.158 Base-Backbone interact. energy: 2.573 local terms energy: -147.036895 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -546.383772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557776 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.298 local terms energy: -137.962164 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -513.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859934 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -146.344 Base-Backbone interact. energy: 0.035 local terms energy: -129.911615 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -514.705536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244227 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -135.213 Base-Backbone interact. energy: 3.332 local terms energy: -142.242517 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -40.908 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -451.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.768185 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.398 local terms energy: -126.332263 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 16.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -601.693406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994188 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.001 local terms energy: -161.877304 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.460 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.898552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186817 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.245 local terms energy: -167.131353 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.502501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672619 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -163.733413 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -588.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144133 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.240 local terms energy: -157.056326 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.812 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -589.871407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231490 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.000 local terms energy: -156.089819 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -552.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568649 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.954 local terms energy: -144.410173 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -534.031094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.031094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567805 (E_RNA) where: Base-Base interactions energy: -402.567 where: short stacking energy: -152.210 Base-Backbone interact. energy: 1.294 local terms energy: -133.294896 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -40.129 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -518.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720647 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.323 local terms energy: -137.097114 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.165 (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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -508.772497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.772497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792429 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -137.954 Base-Backbone interact. energy: -1.231 local terms energy: -141.182958 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -436.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802901 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -122.770 Base-Backbone interact. energy: 1.240 local terms energy: -132.361061 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 18.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -603.690786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717720 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.126 local terms energy: -158.771680 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.379098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569254 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.007 local terms energy: -162.393481 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -594.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735727 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.005 local terms energy: -152.358834 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -589.008399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422818 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.452459 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.864 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -586.096326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561376 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.008 local terms energy: -159.556159 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -543.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449615 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -155.842 Base-Backbone interact. energy: 0.195 local terms energy: -130.472732 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -537.131945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436859 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -143.135 Base-Backbone interact. energy: 3.002 local terms energy: -142.362883 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -530.232208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841138 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.133 local terms energy: -131.088946 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -39.337 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -445.991337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226025 (E_RNA) where: Base-Base interactions energy: -338.404 where: short stacking energy: -128.248 Base-Backbone interact. energy: 1.165 local terms energy: -123.987435 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 15.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -481.884662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653615 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -131.706 Base-Backbone interact. energy: 4.097 local terms energy: -121.469432 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846337 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.705 local terms energy: -159.111690 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236393 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.003 local terms energy: -165.197044 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -592.417768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509236 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.974648 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.896480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063739 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.041 local terms energy: -160.883227 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.721 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -592.595898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865047 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.005 local terms energy: -156.439469 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -536.663623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.036899 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.418 local terms energy: -133.901238 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.909 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -541.077347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.077347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303201 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -144.897 Base-Backbone interact. energy: -1.257 local terms energy: -140.214184 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -534.657342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.657342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.070797 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -147.255 Base-Backbone interact. energy: 3.083 local terms energy: -136.282184 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -463.577027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.694292 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -134.968 Base-Backbone interact. energy: 0.495 local terms energy: -123.903509 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 17.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -474.778433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876054 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -135.409 Base-Backbone interact. energy: 2.803 local terms energy: -111.178252 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900480 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.047 local terms energy: -170.879521 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.388148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504752 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.000 local terms energy: -162.490827 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -606.277653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621987 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.356401 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -596.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404725 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.001 local terms energy: -160.510173 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.727 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -541.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993550 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -159.030 Base-Backbone interact. energy: 6.846 local terms energy: -131.438312 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.519 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: 122 Temperature: 1.150000 Total energy: -575.016669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338639 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.066 local terms energy: -163.566140 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -46.129 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -530.648095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251166 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -147.141 Base-Backbone interact. energy: 3.551 local terms energy: -135.700195 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -40.085 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -535.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702232 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -144.955 Base-Backbone interact. energy: 0.653 local terms energy: -134.215651 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -477.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108088 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.430 local terms energy: -121.289255 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -447.726678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400293 (E_RNA) where: Base-Base interactions energy: -336.009 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.180 local terms energy: -130.254576 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 15.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.939682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140658 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.009 local terms energy: -168.083753 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -606.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438028 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.003 local terms energy: -172.281403 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.031 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: 123 Temperature: 1.000000 Total energy: -611.524635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.524635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678431 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.001 local terms energy: -165.662163 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.177 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.016663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033290 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.125 local terms energy: -157.084113 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -544.499009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.499009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152972 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.579 local terms energy: -150.775853 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -41.325 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -581.011171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435627 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.041 local terms energy: -152.652959 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -551.402570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666376 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -154.335 Base-Backbone interact. energy: 0.725 local terms energy: -133.969073 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.170 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -530.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445095 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -147.432 Base-Backbone interact. energy: 1.155 local terms energy: -140.618127 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -518.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603742 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -144.589 Base-Backbone interact. energy: 1.568 local terms energy: -139.053907 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -437.982328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.982328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.779432 (E_RNA) where: Base-Base interactions energy: -320.316 where: short stacking energy: -122.500 Base-Backbone interact. energy: -1.432 local terms energy: -130.031134 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 13.797 (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: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -611.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.672203 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.002 local terms energy: -164.762589 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.129 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -604.740802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814798 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.044 local terms energy: -164.256270 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.946584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039631 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.241 local terms energy: -163.861658 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -585.124478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283182 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.002 local terms energy: -153.606890 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.898 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.991258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068327 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.003 local terms energy: -145.287847 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -548.816711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526705 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -158.765 Base-Backbone interact. energy: 0.912 local terms energy: -147.081864 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -557.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963707 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -159.497 Base-Backbone interact. energy: -1.159 local terms energy: -142.730331 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -503.902797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505089 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -138.103 Base-Backbone interact. energy: 5.083 local terms energy: -123.635363 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -505.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864902 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -133.895 Base-Backbone interact. energy: 3.050 local terms energy: -129.764027 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -448.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.567407 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.803 local terms energy: -128.716874 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 12.775 (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: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -605.288655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575810 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.043 local terms energy: -166.892128 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -48.845 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.487246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.487246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.122684 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.005 local terms energy: -173.173963 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -51.455 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.754803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007011 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -169.630 Base-Backbone interact. energy: 0.560 local terms energy: -154.106974 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.265614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626412 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.004 local terms energy: -154.845111 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -585.154510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305849 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.000 local terms energy: -162.088304 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -49.858 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -563.070471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536150 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.537 local terms energy: -144.580771 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -530.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.215598 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -151.026 Base-Backbone interact. energy: 6.873 local terms energy: -134.843756 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.643 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -506.861470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.810300 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -136.718 Base-Backbone interact. energy: 2.770 local terms energy: -139.658280 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -500.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.653932 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -134.098 Base-Backbone interact. energy: 0.815 local terms energy: -140.708670 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 3.572 (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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -433.907803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.907803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.953198 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -119.004 Base-Backbone interact. energy: 3.861 local terms energy: -132.160123 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 14.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -612.067428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549397 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -168.552 Base-Backbone interact. energy: 0.087 local terms energy: -172.141863 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.404287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524311 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.000 local terms energy: -164.152378 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -598.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971453 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.051 local terms energy: -161.918398 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.495885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808319 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.042 local terms energy: -161.021340 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.306 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -559.362238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490810 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -156.896 Base-Backbone interact. energy: 0.265 local terms energy: -142.787340 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -574.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369345 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.008 local terms energy: -157.045618 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -523.491206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864663 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -146.945 Base-Backbone interact. energy: 0.093 local terms energy: -130.115700 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -37.214 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: 126 Temperature: 1.250000 Total energy: -498.224872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732160 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -142.412 Base-Backbone interact. energy: 3.215 local terms energy: -123.029447 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -496.172555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793378 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -133.270 Base-Backbone interact. energy: 1.285 local terms energy: -136.456209 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -35.911 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -418.679390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.679390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167703 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.136 local terms energy: -113.370062 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -611.582974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594129 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -172.986 Base-Backbone interact. energy: 0.052 local terms energy: -165.600545 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -604.740621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909189 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.004 local terms energy: -165.290808 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.408 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.500209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633770 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.238 local terms energy: -157.217490 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.221 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -588.062960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258093 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -150.698038 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.346 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -570.691099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827262 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.777 local terms energy: -148.248175 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -588.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915590 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -159.734272 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -536.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.476648 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.389 local terms energy: -149.155985 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -509.688540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.688540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.878001 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.074 local terms energy: -126.547124 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -474.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690228 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.891 local terms energy: -121.758734 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -426.091902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.091902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.328050 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.312 local terms energy: -113.364754 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 12.236 (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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.639510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.757188 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.001 local terms energy: -167.068923 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.610 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786415 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -174.551 Base-Backbone interact. energy: 0.733 local terms energy: -157.320808 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -588.729742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948951 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.000 local terms energy: -161.052931 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -590.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515739 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.281 local terms energy: -158.497260 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.522 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -594.281910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313136 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.575 local terms energy: -165.281217 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.186450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430607 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.836 local terms energy: -151.140864 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -521.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050785 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.599 local terms energy: -137.049610 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -521.683699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.057091 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -145.652 Base-Backbone interact. energy: -1.395 local terms energy: -120.824272 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.028 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.046784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.046784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519997 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.139 local terms energy: -117.574752 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.814 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -440.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.992755 (E_RNA) where: Base-Base interactions energy: -336.002 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.327 local terms energy: -115.663705 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -36.780 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.966167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.966167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133161 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.001 local terms energy: -164.257270 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.282097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387223 (E_RNA) where: Base-Base interactions energy: -452.576 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.810214 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.435914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619141 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.001 local terms energy: -150.709865 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.254 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -604.367188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514313 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.000 local terms energy: -164.467143 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.289 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -575.726015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822333 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.002 local terms energy: -146.431340 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -557.781333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.781333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196504 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.583 local terms energy: -135.949919 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.423567 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -146.368 Base-Backbone interact. energy: 0.050 local terms energy: -132.168933 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -37.579 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -493.241998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.988792 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -139.658 Base-Backbone interact. energy: 1.007 local terms energy: -122.581150 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -481.924409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676318 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.448 local terms energy: -142.496830 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -434.002757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.002757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895784 (E_RNA) where: Base-Base interactions energy: -334.009 where: short stacking energy: -125.531 Base-Backbone interact. energy: 0.702 local terms energy: -114.589040 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.660006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887569 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.990529 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -589.248986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646070 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.002 local terms energy: -153.940530 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681194 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.006 local terms energy: -164.776157 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -588.754726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285631 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.004 local terms energy: -160.759086 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.652 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -580.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469356 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.190 local terms energy: -152.699196 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.322 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -583.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808049 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.002 local terms energy: -149.513953 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -46.757 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -509.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991175 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -137.278 Base-Backbone interact. energy: 3.546 local terms energy: -134.906117 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -509.762144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515365 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -148.398 Base-Backbone interact. energy: 0.932 local terms energy: -121.667380 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -38.968 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -504.978426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223532 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.294 local terms energy: -135.658406 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.392 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -428.738270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.229846 (E_RNA) where: Base-Base interactions energy: -332.381 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.257 local terms energy: -106.591616 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.739671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975151 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.005 local terms energy: -167.060049 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.632048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.632048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860250 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.046 local terms energy: -168.352893 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.538 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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -593.609555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621415 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.003 local terms energy: -155.598996 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.842242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229134 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.003 local terms energy: -153.409011 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -560.944065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.944065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062595 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.706 local terms energy: -140.833354 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -45.301 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -563.200167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483338 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -160.938 Base-Backbone interact. energy: 0.584 local terms energy: -138.679276 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -508.774975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331132 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.370 local terms energy: -132.057412 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -516.199042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419120 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.751 local terms energy: -124.228062 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -38.192 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -476.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.206473 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -125.320 Base-Backbone interact. energy: -1.689 local terms energy: -128.766439 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -429.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.208237 (E_RNA) where: Base-Base interactions energy: -314.687 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.416 local terms energy: -128.105910 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 13.503 (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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -615.991259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.991259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048604 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -165.864506 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -600.910349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012092 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.494404 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.426 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.484011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656575 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.000 local terms energy: -154.917776 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.452 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: 132 Temperature: 1.050000 Total energy: -575.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870815 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.017 local terms energy: -148.204737 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.221 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -578.176384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317716 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.319 local terms energy: -155.896373 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.734 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -546.581932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394436 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -154.277 Base-Backbone interact. energy: -1.841 local terms energy: -143.882196 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -532.879701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401745 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -143.514 Base-Backbone interact. energy: 3.997 local terms energy: -138.709033 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.408 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -494.276467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.276467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527763 (E_RNA) where: Base-Base interactions energy: -358.483 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.003 local terms energy: -140.115245 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -505.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850715 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.583 local terms energy: -136.869243 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -427.311094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.311094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.228530 (E_RNA) where: Base-Base interactions energy: -314.444 where: short stacking energy: -117.010 Base-Backbone interact. energy: 0.789 local terms energy: -121.573355 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.917427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.917427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.078110 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.001 local terms energy: -165.174718 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.255470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759285 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -168.354587 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.027851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287428 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.984406 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.767 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -585.073328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.073328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434763 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.003 local terms energy: -156.582393 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -577.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111009 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.044 local terms energy: -150.064165 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -45.588 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -564.659994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837057 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.087 local terms energy: -153.010812 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.177 (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: 133 Temperature: 1.200000 Total energy: -532.700564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432969 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.382 local terms energy: -147.230348 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -523.728401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444079 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -143.754 Base-Backbone interact. energy: 2.892 local terms energy: -143.166811 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -41.829 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -493.288045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.288045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142068 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -143.032 Base-Backbone interact. energy: 0.819 local terms energy: -124.024082 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -436.572480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.147756 (E_RNA) where: Base-Base interactions energy: -335.309 where: short stacking energy: -125.164 Base-Backbone interact. energy: 0.016 local terms energy: -110.855164 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -613.517986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.517986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741399 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.002 local terms energy: -168.291149 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -596.924388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321817 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -163.461 Base-Backbone interact. energy: 0.830 local terms energy: -163.852429 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.234555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326839 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.611525 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.771344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918322 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.999876 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.736 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.268008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586366 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.174 local terms energy: -154.179405 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -557.849740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159200 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.057 local terms energy: -141.495532 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.258 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -529.481374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971555 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.718 local terms energy: -128.436328 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -40.463 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -503.193271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772894 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -132.219 Base-Backbone interact. energy: 2.770 local terms energy: -140.931894 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.580 (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: 134 Temperature: 1.300000 Total energy: -495.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090136 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -131.283 Base-Backbone interact. energy: 0.021 local terms energy: -139.169778 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -452.344193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.344193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.336157 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.294 local terms energy: -122.700855 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.447632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782112 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.005 local terms energy: -168.358083 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.897 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.389165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.389165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588947 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -178.418 Base-Backbone interact. energy: -0.001 local terms energy: -154.944618 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -47.858 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.236228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305065 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.724933 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -574.704020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930203 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.498 local terms energy: -157.458940 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -588.405539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774874 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -154.634937 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053535 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.007 local terms energy: -142.525384 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -534.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904072 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -151.386 Base-Backbone interact. energy: 1.541 local terms energy: -139.320187 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -39.216 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -512.056047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148906 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.715 local terms energy: -137.124197 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.346 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -493.898731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572757 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -137.310 Base-Backbone interact. energy: 0.907 local terms energy: -129.340999 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -456.932719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480037 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -129.254 Base-Backbone interact. energy: -1.035 local terms energy: -120.011672 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -611.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492668 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.001 local terms energy: -169.555140 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.414767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524226 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.000 local terms energy: -169.172855 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -583.517952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.904582 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.895 local terms energy: -158.204409 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.863555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018411 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.000 local terms energy: -156.142718 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.826194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.048622 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.002 local terms energy: -151.592044 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -558.337301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489895 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.002 local terms energy: -131.186388 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -507.602246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919477 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -134.983 Base-Backbone interact. energy: 0.835 local terms energy: -136.108297 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532181 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -140.836 Base-Backbone interact. energy: -1.678 local terms energy: -136.318870 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -502.685306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.685306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.671314 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.316 local terms energy: -141.022895 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -474.906398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.906398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399141 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -130.818 Base-Backbone interact. energy: -1.075 local terms energy: -126.877846 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.322896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.322896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558536 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.000 local terms energy: -174.665301 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.800 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.801913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.068919 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -177.602 Base-Backbone interact. energy: -0.173 local terms energy: -160.056410 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -580.692995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057485 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.344 local terms energy: -154.564073 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -593.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180979 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.042 local terms energy: -162.857112 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561869 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.042 local terms energy: -153.399858 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -47.511 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: 137 Temperature: 1.150000 Total energy: -557.280037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466930 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.160 local terms energy: -148.473755 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.071 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -500.261643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435679 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.052 local terms energy: -133.641541 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -513.128383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442389 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.105 local terms energy: -138.173979 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -499.046446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.046446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310391 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -131.286 Base-Backbone interact. energy: 0.991 local terms energy: -136.355977 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -456.653824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.653824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.567738 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -136.285 Base-Backbone interact. energy: 2.890 local terms energy: -116.683750 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.290537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422849 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.240 local terms energy: -170.130230 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -609.427890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623442 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.000 local terms energy: -166.709100 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.131024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291214 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.022 local terms energy: -157.136751 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -576.403054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403655 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.485 local terms energy: -156.919286 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.250329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356632 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.003 local terms energy: -150.822155 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -555.940919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229775 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.006 local terms energy: -138.165762 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -518.912405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.912405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142606 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.220 local terms energy: -136.054095 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 1.230 (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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -502.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694514 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -139.804 Base-Backbone interact. energy: 3.623 local terms energy: -131.127764 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -503.182552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.721435 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.111 local terms energy: -128.880960 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -462.049901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570653 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.476 local terms energy: -124.864217 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939790 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.000 local terms energy: -171.513066 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.114 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: 139 Temperature: 0.950000 Total energy: -603.115594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553265 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -157.908304 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070040 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.002 local terms energy: -167.288002 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -576.945607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058331 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.328 local terms energy: -151.324866 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.771276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074838 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.002 local terms energy: -155.966081 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.018 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: 139 Temperature: 1.150000 Total energy: -566.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867553 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.241 local terms energy: -136.842267 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.981 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -520.423927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.423927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951701 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.013 local terms energy: -138.756590 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -506.029546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.828014 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -145.795 Base-Backbone interact. energy: 1.745 local terms energy: -137.916895 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.324 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -493.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.628425 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.566 local terms energy: -135.467252 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 3.394 (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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630972 (E_RNA) where: Base-Base interactions energy: -350.438 where: short stacking energy: -124.338 Base-Backbone interact. energy: 0.956 local terms energy: -127.148985 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 1.574 (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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659069 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.158 local terms energy: -169.971876 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -609.728206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821001 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -170.262155 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.656 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: 140 Temperature: 1.000000 Total energy: -594.054824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213572 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.005 local terms energy: -156.281862 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.843 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -577.798056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025802 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.032 local terms energy: -153.859319 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -575.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449347 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.005 local terms energy: -150.936111 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.374 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -577.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465808 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.001 local terms energy: -153.865566 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.911661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311622 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -136.678 Base-Backbone interact. energy: 3.005 local terms energy: -127.596610 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -509.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816045 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.086 local terms energy: -123.301994 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -39.546 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -483.423160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.423160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.138599 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -128.733 Base-Backbone interact. energy: 0.159 local terms energy: -123.038078 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -38.174 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -487.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.372889 (E_RNA) where: Base-Base interactions energy: -359.939 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.484 local terms energy: -129.956654 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.068569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.068569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354462 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.005 local terms energy: -172.094123 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -609.490660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998359 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.002 local terms energy: -166.941767 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.797 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -607.208580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471790 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -171.319278 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.263 (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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -582.138511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256579 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.001 local terms energy: -154.463628 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.104 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -563.455793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777830 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.280 local terms energy: -144.682813 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -570.610318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962519 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.000 local terms energy: -144.125076 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.570 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -513.154806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.428645 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -145.383 Base-Backbone interact. energy: 0.028 local terms energy: -122.879322 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -481.191465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.191465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328707 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.335 local terms energy: -128.977214 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.782331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.782331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319774 (E_RNA) where: Base-Base interactions energy: -360.244 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.843 local terms energy: -133.232845 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -498.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.738052 (E_RNA) where: Base-Base interactions energy: -384.545 where: short stacking energy: -144.359 Base-Backbone interact. energy: 0.711 local terms energy: -115.903958 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -601.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177826 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.066 local terms energy: -163.006204 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.076 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.488953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666492 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.360275 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628480 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.295101 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -577.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581534 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.000 local terms energy: -159.110030 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.833 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -590.699916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998935 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -156.122425 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -565.737760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931017 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.220 local terms energy: -140.733177 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -527.937193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381618 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -143.853 Base-Backbone interact. energy: 1.005 local terms energy: -137.359209 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.085 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -497.212621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.212621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942839 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.266 local terms energy: -129.875535 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -530.161495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.050577 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -147.475 Base-Backbone interact. energy: 1.418 local terms energy: -136.567528 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -469.392725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787782 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.534 local terms energy: -116.206477 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822007 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.003 local terms energy: -164.972439 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.580 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: 143 Temperature: 0.950000 Total energy: -621.809037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.100895 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -176.079 Base-Backbone interact. energy: -0.001 local terms energy: -175.346728 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.369 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.941940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470276 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.006 local terms energy: -157.205033 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -579.250545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685782 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.004 local terms energy: -148.215340 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -591.739600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236047 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -164.639342 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.607 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -555.884413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452017 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -158.769 Base-Backbone interact. energy: 0.101 local terms energy: -147.348309 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -538.308532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489411 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.738 local terms energy: -135.479919 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -521.017426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021471 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.221 local terms energy: -143.617199 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -498.326716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188079 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -137.258 Base-Backbone interact. energy: 0.938 local terms energy: -138.331148 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -477.942777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287900 (E_RNA) where: Base-Base interactions energy: -357.566 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.088 local terms energy: -121.634291 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -37.339 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802893 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.005 local terms energy: -171.494393 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -602.663252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.858466 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.000 local terms energy: -163.677711 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.309187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664945 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.043 local terms energy: -158.716623 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.600 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.724931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808889 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.002 local terms energy: -152.175578 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -569.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536093 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.388 local terms energy: -154.868332 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -578.696383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848716 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.123 local terms energy: -155.238398 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -527.348750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.348750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.794647 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -150.201 Base-Backbone interact. energy: 0.307 local terms energy: -129.267329 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -525.837762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.837762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178239 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -139.920 Base-Backbone interact. energy: 3.500 local terms energy: -146.492007 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -494.111376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.111376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886710 (E_RNA) where: Base-Base interactions energy: -362.491 where: short stacking energy: -128.662 Base-Backbone interact. energy: 1.239 local terms energy: -133.634950 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -37.712 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -471.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035885 (E_RNA) where: Base-Base interactions energy: -353.747 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.010 local terms energy: -119.278442 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.592947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.696042 (E_RNA) where: Base-Base interactions energy: -454.442 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.002 local terms energy: -156.252246 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -50.402 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: 145 Temperature: 0.950000 Total energy: -610.253301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.311307 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.000 local terms energy: -162.575892 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -587.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580003 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.123608 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -588.539236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546645 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.003 local terms energy: -163.101879 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -565.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892631 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -157.387 Base-Backbone interact. energy: 1.179 local terms energy: -152.710060 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -45.432 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -572.206895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760169 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.003 local terms energy: -156.370175 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -513.555137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316967 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -140.480 Base-Backbone interact. energy: 1.099 local terms energy: -133.301971 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -511.167828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619037 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.231 local terms energy: -135.359607 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.451 (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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -485.133183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.151231 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.446 local terms energy: -118.080875 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.848 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -479.854949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134519 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.429 local terms energy: -126.112904 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 4.280 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -613.897117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.946460 (E_RNA) where: Base-Base interactions energy: -451.379 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.003 local terms energy: -163.501528 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.833441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209832 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.010 local terms energy: -158.748284 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.492 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.938276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142305 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.129 local terms energy: -156.270088 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.326 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.293478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.293478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625798 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.270607 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -577.855858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077331 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.144 local terms energy: -153.080228 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -557.219035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579133 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.200 local terms energy: -147.633297 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -521.933323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322779 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -144.766 Base-Backbone interact. energy: 0.716 local terms energy: -131.444146 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.938 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -511.117294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.655839 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -145.465 Base-Backbone interact. energy: 1.800 local terms energy: -135.179433 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -39.250 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.566112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.566112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.671969 (E_RNA) where: Base-Base interactions energy: -361.951 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.794 local terms energy: -135.927264 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -475.690251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.690251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789816 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.027 local terms energy: -115.563142 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.135 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -601.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833145 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.003 local terms energy: -163.057541 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -596.017674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101467 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.172769 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.027100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.110875 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.129 local terms energy: -155.680141 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.947297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433556 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.001 local terms energy: -157.996128 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244897 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.001 local terms energy: -150.529291 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -528.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.931490 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -148.060 Base-Backbone interact. energy: 0.303 local terms energy: -133.689057 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -548.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075617 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.177 local terms energy: -147.257614 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.630 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -495.099162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.099162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.707853 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -137.624 Base-Backbone interact. energy: 1.375 local terms energy: -120.575938 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -37.634 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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -488.532863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.507205 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -134.617 Base-Backbone interact. energy: 0.989 local terms energy: -133.817944 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -36.537 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -485.356015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991958 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -130.157 Base-Backbone interact. energy: 3.999 local terms energy: -131.464322 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.636 (S_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: 148 Temperature: 0.900000 Total energy: -610.194721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794627 (E_RNA) where: Base-Base interactions energy: -451.664 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.003 local terms energy: -159.649133 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.292839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380892 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.985519 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309435 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.001 local terms energy: -155.590657 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -587.105844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320955 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.481599 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -524.955223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337808 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -146.619 Base-Backbone interact. energy: 3.146 local terms energy: -133.843571 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -41.671 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -561.092797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149079 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.032 local terms energy: -152.562721 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -543.973270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367847 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -142.586 Base-Backbone interact. energy: 0.506 local terms energy: -148.840863 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -494.368465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.368465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592729 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -136.745 Base-Backbone interact. energy: 0.468 local terms energy: -137.542739 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -496.248494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938854 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -136.807 Base-Backbone interact. energy: 0.114 local terms energy: -127.948430 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -39.056 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -474.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.856519 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.041 local terms energy: -115.083196 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.903276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.261279 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.785 local terms energy: -167.087245 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.772012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849979 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.809631 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -599.519699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948460 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.017 local terms energy: -163.821186 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.902 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512849 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.008 local terms energy: -155.438879 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -538.290827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.290827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938366 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -153.419 Base-Backbone interact. energy: 0.903 local terms energy: -144.562854 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -572.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846769 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.001 local terms energy: -157.426561 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -543.976199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531359 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.462 local terms energy: -134.091252 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -43.687 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: 149 Temperature: 1.250000 Total energy: -533.880344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099644 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.650 local terms energy: -135.860956 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -491.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236124 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -135.796 Base-Backbone interact. energy: 1.171 local terms energy: -131.762683 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -466.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192077 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -131.072 Base-Backbone interact. energy: 0.011 local terms energy: -119.618482 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -30.408 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.834344 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.000 local terms energy: -170.471264 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320127 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.003 local terms energy: -165.328494 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984559 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.004 local terms energy: -155.470642 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.238 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -593.484500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158747 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.762668 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.434113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667926 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -145.096409 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -540.315121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889068 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -148.867 Base-Backbone interact. energy: 0.391 local terms energy: -133.495667 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.715 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -545.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317568 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -151.178 Base-Backbone interact. energy: 1.157 local terms energy: -146.613601 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -46.005 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -509.696997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.768140 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -141.911 Base-Backbone interact. energy: 2.379 local terms energy: -139.413664 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -496.630395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.630395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824264 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -132.671 Base-Backbone interact. energy: 1.440 local terms energy: -133.651870 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.241 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -447.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395368 (E_RNA) where: Base-Base interactions energy: -333.738 where: short stacking energy: -122.582 Base-Backbone interact. energy: 0.808 local terms energy: -116.465260 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.329051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662060 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.001 local terms energy: -171.408825 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.444884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591039 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.001 local terms energy: -157.719272 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -586.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156327 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -155.333056 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.301182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636893 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.001 local terms energy: -160.543585 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.524 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: 151 Temperature: 1.100000 Total energy: -580.826173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937442 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.291 local terms energy: -156.412654 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -544.457835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263537 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.326 local terms energy: -143.863999 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -517.907814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998861 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -150.399 Base-Backbone interact. energy: -1.287 local terms energy: -124.018833 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -523.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938607 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.391 local terms energy: -127.068249 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -507.053050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165779 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -137.596 Base-Backbone interact. energy: 3.447 local terms energy: -138.736653 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.337 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -417.790401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.790401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479453 (E_RNA) where: Base-Base interactions energy: -308.690 where: short stacking energy: -127.793 Base-Backbone interact. energy: 1.682 local terms energy: -119.471489 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -614.593729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.847618 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -175.551 Base-Backbone interact. energy: -0.001 local terms energy: -163.282598 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.890927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177572 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.007 local terms energy: -149.868196 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.943820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076134 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.004 local terms energy: -161.664758 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -588.043691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149003 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.004 local terms energy: -153.830436 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885255 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.058 local terms energy: -159.869662 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -560.456988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727627 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.895 local terms energy: -136.789362 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -531.417016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.417016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132940 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -141.286 Base-Backbone interact. energy: 4.272 local terms energy: -144.887363 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -43.244 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -521.585095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452112 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -147.689 Base-Backbone interact. energy: -1.093 local terms energy: -134.657312 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -496.469714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.442316 (E_RNA) where: Base-Base interactions energy: -376.626 where: short stacking energy: -132.035 Base-Backbone interact. energy: 0.622 local terms energy: -121.438486 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -37.070 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -435.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.250980 (E_RNA) where: Base-Base interactions energy: -322.152 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.413 local terms energy: -115.685955 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -615.309445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392224 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.000 local terms energy: -166.956057 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.848 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -590.262304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306296 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.009 local terms energy: -156.089019 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.532413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659147 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.001 local terms energy: -154.466429 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -594.761333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030192 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.010 local terms energy: -161.249978 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -584.652914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790117 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.012 local terms energy: -148.246693 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -551.254755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890823 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.352 local terms energy: -147.948739 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.474 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -532.922666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406650 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.852 local terms energy: -136.405972 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.083 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -515.980308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890243 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -141.820 Base-Backbone interact. energy: 2.269 local terms energy: -132.019803 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -41.188 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -481.649132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266177 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.223 local terms energy: -122.719529 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 4.617 (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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -424.297128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.297128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.267184 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -114.143 Base-Backbone interact. energy: 0.266 local terms energy: -108.916959 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -619.680968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.680968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806151 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.001 local terms energy: -176.297015 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975680 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.793897 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -593.318652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802219 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.002 local terms energy: -161.385569 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.538 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998884 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.003 local terms energy: -164.152344 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -578.461959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748103 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -151.512730 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -554.228783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759789 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.400 local terms energy: -134.195896 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -519.307317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.307317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914667 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -139.779 Base-Backbone interact. energy: -0.408 local terms energy: -131.298101 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -520.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.670818 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.606 local terms energy: -134.170955 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -454.626755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.626755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.699742 (E_RNA) where: Base-Base interactions energy: -327.823 where: short stacking energy: -123.586 Base-Backbone interact. energy: -1.629 local terms energy: -131.247873 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 6.073 (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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -451.650980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625744 (E_RNA) where: Base-Base interactions energy: -332.650 where: short stacking energy: -118.976 Base-Backbone interact. energy: -0.530 local terms energy: -119.444850 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -32.740 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -618.807097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.093085 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.001 local terms energy: -169.091009 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.009305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.368087 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.007 local terms energy: -156.616811 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.145 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: 155 Temperature: 1.000000 Total energy: -586.418327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550009 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.013 local terms energy: -151.477097 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -579.903830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038092 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.017 local terms energy: -155.491456 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -45.790 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: 155 Temperature: 1.100000 Total energy: -579.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394900 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.017 local terms energy: -160.136237 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -523.471017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.471017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975987 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -142.478 Base-Backbone interact. energy: 1.190 local terms energy: -130.948961 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.854 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -542.127511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779303 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.753 local terms energy: -136.535129 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -526.020611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.020611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322708 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -140.068 Base-Backbone interact. energy: 1.510 local terms energy: -138.295519 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -465.233832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.233832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642716 (E_RNA) where: Base-Base interactions energy: -341.561 where: short stacking energy: -125.701 Base-Backbone interact. energy: 0.502 local terms energy: -127.584655 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -34.880 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -475.567503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.567503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.667849 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.336 local terms energy: -122.015748 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -615.014683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.014683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.454616 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.000 local terms energy: -166.224912 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.609656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809199 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.003 local terms energy: -153.970743 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -585.735676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928249 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.001 local terms energy: -153.743718 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -576.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598597 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.005 local terms energy: -147.426927 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -48.725 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -593.078845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389441 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.003 local terms energy: -154.843659 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -527.155988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847925 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -142.172 Base-Backbone interact. energy: 1.385 local terms energy: -135.107950 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -37.312 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -534.798218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047356 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.088 local terms energy: -134.124440 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -533.006571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.006571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425692 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.451 local terms energy: -126.321454 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -482.679518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843619 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.204 local terms energy: -112.704382 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -444.758603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.758603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.480825 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.528 local terms energy: -124.029235 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -611.964602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301740 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.654830 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.677 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -586.904108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198831 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.004 local terms energy: -155.188382 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.301 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.497835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759366 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.001 local terms energy: -159.133831 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.468 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.195713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243817 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.000 local terms energy: -155.089612 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -571.633326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934984 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.003 local terms energy: -154.347480 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.408 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -532.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524934 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -144.614 Base-Backbone interact. energy: 1.240 local terms energy: -143.359266 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -523.521817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063090 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -146.157 Base-Backbone interact. energy: 0.674 local terms energy: -126.110556 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -509.032359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.032359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017625 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -145.244 Base-Backbone interact. energy: 2.440 local terms energy: -128.822461 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -484.694867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.694867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311685 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -134.816 Base-Backbone interact. energy: -1.590 local terms energy: -131.043802 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -476.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781327 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -133.730 Base-Backbone interact. energy: 2.804 local terms energy: -123.573396 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720443 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.012 local terms energy: -165.800451 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -610.073424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235536 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -174.249 Base-Backbone interact. energy: -0.000 local terms energy: -163.803917 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.266790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674954 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.043 local terms energy: -151.810321 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -592.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633904 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.004 local terms energy: -160.630380 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -576.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916627 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.001 local terms energy: -156.397179 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -532.917021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456270 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -142.061 Base-Backbone interact. energy: 3.771 local terms energy: -151.497093 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -516.859498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555632 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.200 local terms energy: -132.780236 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -42.500 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -527.075013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492625 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -148.388 Base-Backbone interact. energy: 4.011 local terms energy: -131.119837 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.205 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -495.322971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430569 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -141.690 Base-Backbone interact. energy: 0.552 local terms energy: -121.898108 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -477.433632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.602307 (E_RNA) where: Base-Base interactions energy: -358.346 where: short stacking energy: -129.635 Base-Backbone interact. energy: 1.079 local terms energy: -121.334547 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.517051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751666 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -169.858349 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.626 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.083679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152205 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.005 local terms energy: -167.327291 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487942 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.867181 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.978 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.688105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197429 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.005 local terms energy: -161.521247 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -51.405 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -567.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435432 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -140.350655 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -540.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206040 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -158.742 Base-Backbone interact. energy: -1.023 local terms energy: -133.062508 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -534.223096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616604 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.320 local terms energy: -133.399256 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -520.813460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077157 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -150.086 Base-Backbone interact. energy: 2.374 local terms energy: -126.242400 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -40.173 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -484.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.410090 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -132.662 Base-Backbone interact. energy: 2.855 local terms energy: -110.843492 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -39.481 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -469.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857120 (E_RNA) where: Base-Base interactions energy: -349.645 where: short stacking energy: -132.642 Base-Backbone interact. energy: -1.002 local terms energy: -122.210601 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870302 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.240 local terms energy: -162.591741 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.683567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.683567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823006 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.002 local terms energy: -159.904327 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -51.348 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: 160 Temperature: 1.000000 Total energy: -603.511506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822778 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.000 local terms energy: -159.868752 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178835 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.002 local terms energy: -151.392303 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.162 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -558.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768077 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.511 local terms energy: -144.921338 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.518 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -567.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568025 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.000 local terms energy: -144.240314 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759849 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -134.828 Base-Backbone interact. energy: 3.113 local terms energy: -147.784573 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -513.748160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330913 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -149.219 Base-Backbone interact. energy: 0.933 local terms energy: -117.743701 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -477.028545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109875 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.724 local terms energy: -128.082974 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -439.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.504020 (E_RNA) where: Base-Base interactions energy: -336.343 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.183 local terms energy: -113.978417 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.153431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325307 (E_RNA) where: Base-Base interactions energy: -452.393 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.000 local terms energy: -155.680160 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -600.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111732 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -158.502785 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -592.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019290 (E_RNA) where: Base-Base interactions energy: -446.716 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.027 local terms energy: -146.455726 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.402916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705805 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.005 local terms energy: -154.709408 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.128 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: 161 Temperature: 1.100000 Total energy: -560.868149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.052874 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.297 local terms energy: -145.491248 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -574.615672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211844 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.005 local terms energy: -156.994434 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -533.408076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.408076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216609 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -150.338 Base-Backbone interact. energy: 1.289 local terms energy: -148.172328 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -518.244235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.722535 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -143.518 Base-Backbone interact. energy: 0.097 local terms energy: -131.406699 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.656 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.738924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.982436 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.549 local terms energy: -125.106022 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -467.250542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.712057 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -130.884 Base-Backbone interact. energy: 0.506 local terms energy: -126.312291 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 5.462 (S_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: 162 Temperature: 0.900000 Total energy: -604.440254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564693 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.123 local terms energy: -157.296328 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -52.128 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -612.695007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.695007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188646 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.007 local terms energy: -174.679525 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.739 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.726048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225149 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.005 local terms energy: -164.800575 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.666442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768638 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.157 local terms energy: -157.913801 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -580.943082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323242 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.517041 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -556.099035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693073 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -152.470 Base-Backbone interact. energy: -1.074 local terms energy: -157.317066 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -44.959 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.030681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844182 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -149.462 Base-Backbone interact. energy: 1.260 local terms energy: -136.027098 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -525.672854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940200 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.523 local terms energy: -134.112374 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -476.129094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.129094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589282 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -128.453 Base-Backbone interact. energy: 1.493 local terms energy: -124.252616 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 3.460 (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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -444.495680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.495680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.132924 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -128.794 Base-Backbone interact. energy: 0.098 local terms energy: -125.878692 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.417238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597680 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.002 local terms energy: -165.620900 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -603.797160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951953 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.001 local terms energy: -163.485228 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.761389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110797 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -172.714 Base-Backbone interact. energy: 0.010 local terms energy: -158.303057 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.260 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: 163 Temperature: 1.050000 Total energy: -584.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502412 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.129 local terms energy: -151.345840 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.660263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684773 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.979007 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -556.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955424 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.245 local terms energy: -149.190821 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -530.222163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821370 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -148.106 Base-Backbone interact. energy: 0.952 local terms energy: -134.428156 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -527.014295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.014295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532361 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -146.255 Base-Backbone interact. energy: 1.801 local terms energy: -127.490705 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -507.465319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455526 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -137.572 Base-Backbone interact. energy: 0.142 local terms energy: -141.725211 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -435.014663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.014663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.900018 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.550 local terms energy: -115.508537 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 3.885 (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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395042 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.002 local terms energy: -165.187149 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -52.278 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.900487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.900487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181416 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.028 local terms energy: -173.029192 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -610.007208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160070 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.058684 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -593.260242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276565 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.848023 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -559.173010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220545 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.231 local terms energy: -151.285109 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -569.730584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063230 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.005 local terms energy: -145.705990 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -525.520588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.520588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439452 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -146.712 Base-Backbone interact. energy: 1.262 local terms energy: -135.375904 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -503.695178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.695178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437732 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.943 local terms energy: -130.558720 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.489 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -512.324026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741793 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -135.688 Base-Backbone interact. energy: 1.574 local terms energy: -139.619461 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -445.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.891316 (E_RNA) where: Base-Base interactions energy: -339.507 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.576 local terms energy: -110.808003 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -606.664451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765733 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.504417 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.375 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -605.243490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.347009 (E_RNA) where: Base-Base interactions energy: -448.306 where: short stacking energy: -174.367 Base-Backbone interact. energy: 0.677 local terms energy: -157.717997 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -596.724012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947271 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.981492 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -590.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380592 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.042 local terms energy: -164.120318 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.204 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: 165 Temperature: 1.100000 Total energy: -555.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774180 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.614 local terms energy: -148.469392 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -569.732859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134600 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.002 local terms energy: -156.335359 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -47.009 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: 165 Temperature: 1.200000 Total energy: -506.421394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836191 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.057 local terms energy: -132.062128 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -509.918173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.763029 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -147.782 Base-Backbone interact. energy: -1.116 local terms energy: -118.456489 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -489.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678989 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.858 local terms energy: -127.934632 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.415 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -410.559979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.559979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.785156 (E_RNA) where: Base-Base interactions energy: -301.961 where: short stacking energy: -118.555 Base-Backbone interact. energy: -1.662 local terms energy: -114.162180 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.038085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196734 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.239 local terms energy: -163.421209 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.105 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.352820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451456 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -163.729976 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.279 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -603.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486601 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.574 local terms energy: -165.547984 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -52.502 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -593.814005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881268 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.799477 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.013036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865897 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.005 local terms energy: -141.606677 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.114 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -545.778332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310009 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.648 local terms energy: -135.941188 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -45.957 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -531.059109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706738 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -150.686 Base-Backbone interact. energy: 1.329 local terms energy: -126.110871 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -504.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768975 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.542 local terms energy: -125.932242 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -39.984 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -482.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.807207 (E_RNA) where: Base-Base interactions energy: -359.733 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.127 local terms energy: -124.946563 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -431.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.227292 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -119.116 Base-Backbone interact. energy: 0.956 local terms energy: -127.964792 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -617.039760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.039760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.405738 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.043 local terms energy: -167.247106 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -51.581 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: 167 Temperature: 0.950000 Total energy: -604.285542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490288 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.012 local terms energy: -165.479356 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -591.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570441 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -172.780 Base-Backbone interact. energy: 1.094 local terms energy: -148.318172 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.843 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913560 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.340612 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.169718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270759 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.006 local terms energy: -149.652529 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -534.340938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781055 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -145.875 Base-Backbone interact. energy: 2.162 local terms energy: -136.649485 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.699182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.117500 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -157.837 Base-Backbone interact. energy: -1.183 local terms energy: -128.760274 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -500.290586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.827160 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -140.853 Base-Backbone interact. energy: 0.181 local terms energy: -127.193706 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -488.908200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.908200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348139 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.539 local terms energy: -128.549207 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -448.352258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.352258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356730 (E_RNA) where: Base-Base interactions energy: -353.498 where: short stacking energy: -127.820 Base-Backbone interact. energy: 2.412 local terms energy: -99.271053 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.467544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510414 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.000 local terms energy: -168.223963 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -605.068790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344532 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.002 local terms energy: -164.870133 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788890 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.001 local terms energy: -153.292096 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -593.587622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929663 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.002 local terms energy: -158.022333 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.695 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -589.173359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324742 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -159.757555 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.989 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -534.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.911390 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -143.825 Base-Backbone interact. energy: 2.413 local terms energy: -149.476203 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.515 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -555.258005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515964 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -157.114 Base-Backbone interact. energy: -1.136 local terms energy: -133.646497 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -45.157 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -491.250281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025765 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -135.426 Base-Backbone interact. energy: 3.097 local terms energy: -133.179554 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 1.775 (S_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: 168 Temperature: 1.300000 Total energy: -501.220111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.220111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835874 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.791 local terms energy: -138.497067 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -37.640 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -467.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710184 (E_RNA) where: Base-Base interactions energy: -341.346 where: short stacking energy: -131.262 Base-Backbone interact. energy: -0.021 local terms energy: -128.342736 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.140075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737186 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -172.899846 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.720 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.635353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057077 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -172.919880 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.531119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739474 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.007 local terms energy: -161.150381 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.746092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231351 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.333 local terms energy: -154.559548 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041271 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.815246 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -50.180 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -549.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255974 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.915 local terms energy: -140.034924 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -530.877831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.877831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970077 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.679 local terms energy: -139.654672 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -491.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.566698 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.179 local terms energy: -130.920683 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -482.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328120 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.008 local terms energy: -123.205668 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -465.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555313 (E_RNA) where: Base-Base interactions energy: -346.836 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.147 local terms energy: -122.571543 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 3.826 (S_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: 170 Temperature: 0.900000 Total energy: -609.743905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.793411 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.002 local terms energy: -164.869889 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.813 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -606.670691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985261 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.000 local terms energy: -174.459538 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -598.896477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215702 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -162.764753 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.746253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257466 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.978040 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -586.097107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324411 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.003 local terms energy: -152.424750 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.041 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -561.125105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363197 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.587 local terms energy: -146.626860 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.019 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -529.831506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525722 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.467 local terms energy: -129.528624 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -496.805578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403314 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.432 local terms energy: -116.244795 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -474.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879429 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.003 local terms energy: -131.634190 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -38.464 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -469.327061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.374350 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -134.326 Base-Backbone interact. energy: 1.903 local terms energy: -122.539386 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.579424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887307 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -167.766698 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -51.982 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: 171 Temperature: 0.950000 Total energy: -610.824259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016726 (E_RNA) where: Base-Base interactions energy: -450.667 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.000 local terms energy: -160.528077 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -606.399540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.489619 (E_RNA) where: Base-Base interactions energy: -443.103 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -163.385974 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -586.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426065 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.017 local terms energy: -157.581933 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -581.211117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351339 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -151.155543 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.631 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -529.945313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196236 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -148.960 Base-Backbone interact. energy: 3.341 local terms energy: -133.880300 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -546.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307075 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.260 local terms energy: -142.272800 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -493.024601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245762 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.126 local terms energy: -130.949614 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.999510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.999510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.638735 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -142.883 Base-Backbone interact. energy: 0.840 local terms energy: -138.140186 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -471.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710574 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.625 local terms energy: -117.871804 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -611.297473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.297473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666455 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.001 local terms energy: -163.508466 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980521 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.000 local terms energy: -157.984242 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.394276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509788 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.053 local terms energy: -162.476380 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.011 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.149133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858603 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.828 local terms energy: -155.310009 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.247429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565570 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.001 local terms energy: -152.499576 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -538.563299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663678 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -147.778 Base-Backbone interact. energy: 0.041 local terms energy: -138.232557 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -548.829954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089316 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.475 local terms energy: -147.739007 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -46.330 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -528.008752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590102 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -151.842 Base-Backbone interact. energy: 0.934 local terms energy: -128.515322 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -39.389 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -504.161374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380577 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.779 local terms energy: -122.044615 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -35.243 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -475.078291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003781 (E_RNA) where: Base-Base interactions energy: -353.747 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.898 local terms energy: -122.358557 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -610.320650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549135 (E_RNA) where: Base-Base interactions energy: -454.316 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.041 local terms energy: -156.192249 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.565 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: 173 Temperature: 0.950000 Total energy: -602.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101161 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.050 local terms energy: -163.054530 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.351 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.657777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916574 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.001 local terms energy: -162.718732 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.661638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904749 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -153.642696 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.330 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -580.945853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060271 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.002 local terms energy: -154.124420 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.567 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -561.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046502 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.417 local terms energy: -149.199166 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -44.275 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -526.568975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.568975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237225 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.407 local terms energy: -138.185452 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -37.809 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.579932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421622 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.290 local terms energy: -137.618493 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.717 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -512.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174502 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -149.775 Base-Backbone interact. energy: 2.400 local terms energy: -149.836364 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.489553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.489553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194047 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.753 local terms energy: -122.162038 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.125 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -606.326202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444323 (E_RNA) where: Base-Base interactions energy: -451.152 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.003 local terms energy: -155.289442 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.056 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -607.920835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360173 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.001 local terms energy: -165.078537 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.024 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.455646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668088 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.000 local terms energy: -164.961999 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.212 (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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -592.006230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.006230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295210 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.044 local terms energy: -163.024204 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.765 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -561.299245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129479 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -162.356 Base-Backbone interact. energy: 2.551 local terms energy: -136.155418 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.748759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265286 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.000 local terms energy: -151.767049 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -520.233945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.810168 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -142.621 Base-Backbone interact. energy: 2.936 local terms energy: -131.718758 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -518.387759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621452 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.479 local terms energy: -130.412372 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -490.285138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.285138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930217 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -134.140 Base-Backbone interact. energy: 5.110 local terms energy: -123.751682 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -559.907503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617799 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.002 local terms energy: -135.656169 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.862 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.391520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518528 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.003 local terms energy: -162.037023 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.035110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281509 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.457688 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -609.701183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.701183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879620 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.000 local terms energy: -173.338714 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -588.855297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450386 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.214 local terms energy: -150.759119 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.237 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -562.114520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859533 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -162.077 Base-Backbone interact. energy: -1.300 local terms energy: -140.347223 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -42.209 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.933672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063355 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -145.485080 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.154 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -518.145474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637600 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -144.484 Base-Backbone interact. energy: -1.131 local terms energy: -131.207973 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -504.481273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.639745 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -137.582 Base-Backbone interact. energy: 0.900 local terms energy: -134.529291 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -39.834 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -500.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423536 (E_RNA) where: Base-Base interactions energy: -363.457 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.337 local terms energy: -141.628621 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -543.009283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.570326 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.487 local terms energy: -130.584975 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.075995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.402124 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.041 local terms energy: -169.886713 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -619.527846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.798039 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.000 local terms energy: -175.865503 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.245105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480578 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.003 local terms energy: -170.384154 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -586.732758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884624 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.002 local terms energy: -151.802360 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -589.706666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864570 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.002 local terms energy: -152.456135 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -555.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941173 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.236 local terms energy: -137.810007 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -46.335 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -532.537485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.537485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461119 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -151.788 Base-Backbone interact. energy: 4.029 local terms energy: -139.116637 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -494.055466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.055466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.149492 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -141.516 Base-Backbone interact. energy: 3.117 local terms energy: -126.339513 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.334 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -553.714965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.714965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986140 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -160.431 Base-Backbone interact. energy: 1.495 local terms energy: -137.850807 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.148 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -478.567383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.544280 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -138.374 Base-Backbone interact. energy: 1.925 local terms energy: -122.169561 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -617.930539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.947663 (E_RNA) where: Base-Base interactions energy: -451.582 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.002 local terms energy: -166.363365 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -609.952489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248778 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.006 local terms energy: -170.186850 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.812 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -597.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789518 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.041 local terms energy: -154.252249 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -51.833 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328519 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.092 local terms energy: -152.127249 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -581.654861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156975 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -145.468117 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -570.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027221 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.397 local terms energy: -155.751456 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.082 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -534.347871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962248 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -143.518 Base-Backbone interact. energy: 2.736 local terms energy: -147.438253 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.678 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -563.905838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943944 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -162.540 Base-Backbone interact. energy: 0.536 local terms energy: -134.907651 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -478.610756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.610756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.947655 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.325 local terms energy: -116.290132 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -471.290485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036081 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -127.784 Base-Backbone interact. energy: 0.494 local terms energy: -119.488899 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 3.746 (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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.235070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353753 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.006 local terms energy: -172.948471 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527355 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.122 local terms energy: -159.355750 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.639227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900774 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.279 local terms energy: -157.807288 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.826 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -597.586078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858521 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.003 local terms energy: -159.545594 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -52.118 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -582.611916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742259 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.003 local terms energy: -146.289819 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.473 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -547.609913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223775 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.630 local terms energy: -140.482421 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -566.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.140536 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.002 local terms energy: -155.178336 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -510.705302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438398 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -147.414 Base-Backbone interact. energy: 2.677 local terms energy: -124.781230 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -40.476 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -507.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823699 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -137.251 Base-Backbone interact. energy: 0.657 local terms energy: -132.708162 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -473.967008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.813311 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.472 local terms energy: -119.525210 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.797300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.815796 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.000 local terms energy: -162.799431 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -599.623071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668755 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.185 local terms energy: -161.080324 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -594.186818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624244 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.464411 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -47.692 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -603.481705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484762 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.575 local terms energy: -167.068022 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -583.385400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007027 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.001 local terms energy: -153.487745 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -577.721401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077066 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.240 local terms energy: -155.831246 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -540.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.502901 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -153.675 Base-Backbone interact. energy: 4.787 local terms energy: -131.492206 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.128 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: 179 Temperature: 1.250000 Total energy: -505.457153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.021565 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.418 local terms energy: -132.387881 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -504.267388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.267388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472176 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.171 local terms energy: -139.705988 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -477.074311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.074311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002448 (E_RNA) where: Base-Base interactions energy: -359.377 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.154 local terms energy: -118.470858 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -32.969 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467513 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.001 local terms energy: -164.303220 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.984 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -607.270683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362204 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -170.778 Base-Backbone interact. energy: 0.016 local terms energy: -166.015062 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -599.680454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006804 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.123 local terms energy: -162.040866 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.012647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198031 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.000 local terms energy: -167.660511 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.038 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -591.572597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647212 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.004 local terms energy: -164.832933 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -572.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959252 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.168 local terms energy: -147.212433 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -555.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.121424 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.340 local terms energy: -134.752483 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -47.354 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -495.706034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777780 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -140.763 Base-Backbone interact. energy: 1.119 local terms energy: -129.348305 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -479.061934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410399 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -144.693 Base-Backbone interact. energy: 1.090 local terms energy: -107.272928 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -485.732093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923519 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -140.198 Base-Backbone interact. energy: 2.212 local terms energy: -115.230369 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.747072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039453 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.001 local terms energy: -164.410946 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.740718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890697 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.042 local terms energy: -153.586997 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.389 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -598.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147394 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.004 local terms energy: -166.402440 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.172840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293026 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.973233 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.570 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: 181 Temperature: 1.100000 Total energy: -586.334759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573705 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.002 local terms energy: -156.314247 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -580.950138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140096 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.042 local terms energy: -150.334371 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -551.136996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891590 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -146.908 Base-Backbone interact. energy: 0.141 local terms energy: -154.301825 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -513.251003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.868509 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.154 local terms energy: -136.547262 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -491.122599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309608 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -135.313 Base-Backbone interact. energy: 4.249 local terms energy: -124.144610 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.629 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -475.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350595 (E_RNA) where: Base-Base interactions energy: -355.086 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.910 local terms energy: -121.774693 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -606.674972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766612 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.002 local terms energy: -160.507093 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -47.842 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -606.348520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598505 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.007 local terms energy: -167.840512 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.751 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089712 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.003 local terms energy: -164.663280 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.929 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.355193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579856 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.273178 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -576.997466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102361 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.002 local terms energy: -152.177655 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -582.283084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860193 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.002 local terms energy: -156.285736 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -558.069598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378741 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.323 local terms energy: -141.531433 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -45.105 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -517.827338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.827338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.566760 (E_RNA) where: Base-Base interactions energy: -381.935 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.434 local terms energy: -136.197387 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -473.874415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.874415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.521437 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -133.868 Base-Backbone interact. energy: 1.174 local terms energy: -123.157455 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -472.821607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.821607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.711787 (E_RNA) where: Base-Base interactions energy: -345.950 where: short stacking energy: -128.701 Base-Backbone interact. energy: 0.768 local terms energy: -130.530744 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -603.472583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538343 (E_RNA) where: Base-Base interactions energy: -448.213 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.001 local terms energy: -155.324105 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -593.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250805 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.293 local terms energy: -163.533493 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.372893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486459 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.000 local terms energy: -159.518924 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853842 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.042 local terms energy: -153.665566 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.774 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: 183 Temperature: 1.100000 Total energy: -583.637016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898833 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.311564 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.966453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194529 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.004 local terms energy: -147.774674 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.700 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -544.462805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.462805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682398 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -156.961 Base-Backbone interact. energy: -1.125 local terms energy: -133.090257 where: bonds (distance) C4'-P energy: -8.010 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -501.018416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.418763 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -135.324 Base-Backbone interact. energy: 0.071 local terms energy: -144.928190 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -496.652191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238571 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -138.960 Base-Backbone interact. energy: 2.560 local terms energy: -137.732768 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -40.709 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -477.083897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444717 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.145 local terms energy: -126.845451 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044618 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.001 local terms energy: -169.863049 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -49.847 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.919489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939574 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.006 local terms energy: -166.256085 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -597.433140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862898 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.004 local terms energy: -161.883525 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -51.600 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -598.527872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789303 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -167.899240 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.049 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.796862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942501 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.003 local terms energy: -156.806088 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -579.634876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897589 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -149.485076 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -51.683 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -535.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367528 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.249 local terms energy: -125.894652 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -501.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655733 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.717 local terms energy: -130.566678 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -500.566213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.566213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483174 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.872 local terms energy: -120.687110 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -490.487889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064118 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -129.746 Base-Backbone interact. energy: -1.555 local terms energy: -123.766703 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -41.516 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685947 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -173.742489 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -589.746052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144372 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.008 local terms energy: -158.015265 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.041232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.623158 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.004 local terms energy: -160.945649 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.488247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.488247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732440 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.006 local terms energy: -164.816541 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -586.098746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354055 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -158.805949 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.006 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -582.101002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594431 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.002 local terms energy: -146.255773 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.708 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -552.357497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487645 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -151.927 Base-Backbone interact. energy: -1.199 local terms energy: -143.145529 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -528.324491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976331 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -152.509 Base-Backbone interact. energy: 3.374 local terms energy: -133.599656 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.481 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -488.250185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.250185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242674 (E_RNA) where: Base-Base interactions energy: -358.945 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.193 local terms energy: -131.104461 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -482.026246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.026246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613294 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -126.230 Base-Backbone interact. energy: 2.468 local terms energy: -119.933461 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.756 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -600.944955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163563 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.003 local terms energy: -163.182746 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.320542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565688 (E_RNA) where: Base-Base interactions energy: -448.097 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.000 local terms energy: -160.467952 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.768 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -595.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176658 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.123 local terms energy: -169.104875 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.577727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454152 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.001 local terms energy: -154.440649 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -566.104167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.890090 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.004 local terms energy: -147.477551 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -45.855 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923966 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.001 local terms energy: -140.945346 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -543.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595307 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.150 local terms energy: -142.158988 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -525.135256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.135256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.595131 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.430 local terms energy: -141.530988 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -488.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029417 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.022 local terms energy: -119.493402 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -510.942223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.942223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542608 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -137.777 Base-Backbone interact. energy: 0.005 local terms energy: -124.270837 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -40.569 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: 187 Temperature: 0.900000 Total energy: -602.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741876 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.002 local terms energy: -168.845831 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -594.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776928 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.003 local terms energy: -157.284800 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -597.373459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721421 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.003 local terms energy: -165.396649 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.664721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110773 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.125 local terms energy: -152.039942 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -52.551 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -585.473860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902440 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.004 local terms energy: -159.326553 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -50.219 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -583.320399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590002 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.438203 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -566.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370082 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -157.307 Base-Backbone interact. energy: 1.862 local terms energy: -154.615313 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -511.761241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.109938 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.502 local terms energy: -132.730524 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -482.805240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.009007 (E_RNA) where: Base-Base interactions energy: -353.720 where: short stacking energy: -127.581 Base-Backbone interact. energy: 0.348 local terms energy: -132.636968 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -476.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168517 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -134.281 Base-Backbone interact. energy: 1.445 local terms energy: -113.564700 where: bonds (distance) C4'-P energy: -5.889 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.764870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922088 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.010 local terms energy: -159.494875 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.620731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029353 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.612 local terms energy: -159.595977 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.530737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675744 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -169.174836 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.761 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -589.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214918 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -163.054885 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.183 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.900256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359486 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.003 local terms energy: -156.663740 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -569.868273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081459 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.008 local terms energy: -147.960213 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -46.782 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -554.662759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449218 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -159.554 Base-Backbone interact. energy: 0.364 local terms energy: -148.935211 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -45.324 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -523.823811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.173979 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -140.324 Base-Backbone interact. energy: -1.471 local terms energy: -130.742167 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -41.916 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -494.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522218 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.713 local terms energy: -127.722427 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -489.737445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.737445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656949 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -136.992 Base-Backbone interact. energy: 0.128 local terms energy: -133.378838 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.277432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542893 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.089 local terms energy: -162.778234 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857966 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.000 local terms energy: -161.700933 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.829 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180862 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.223 local terms energy: -159.856280 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.564291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752806 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.243 local terms energy: -147.954203 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770689 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.176 local terms energy: -152.128136 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.431 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -570.734332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911901 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -136.388608 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -50.992 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -555.648957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876156 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.364 local terms energy: -136.932369 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -42.873 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -512.883530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547607 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -143.553 Base-Backbone interact. energy: 2.355 local terms energy: -127.450763 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.769121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421386 (E_RNA) where: Base-Base interactions energy: -364.035 where: short stacking energy: -134.007 Base-Backbone interact. energy: 1.520 local terms energy: -138.906345 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 2.652 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -491.279976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340896 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.980 local terms energy: -124.272348 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.794 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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -605.915444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114754 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.000 local terms energy: -165.246684 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.920 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -595.615150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671797 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.028 local terms energy: -159.115067 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.806781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977641 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.008 local terms energy: -147.733539 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -594.267319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301379 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.007 local terms energy: -156.304689 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.649537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915314 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.587760 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.476 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -577.705503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916638 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -162.548 Base-Backbone interact. energy: 0.040 local terms energy: -151.031744 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.446 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -535.938684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.938684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058951 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.722 local terms energy: -140.517680 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.155 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -539.225796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462406 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.704 local terms energy: -136.333040 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -495.747359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204584 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -141.287 Base-Backbone interact. energy: 1.032 local terms energy: -130.856812 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -493.459729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263770 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -137.390 Base-Backbone interact. energy: 5.315 local terms energy: -130.608065 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.804 (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: 191 Temperature: 0.900000 Total energy: -601.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883114 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.000 local terms energy: -162.676841 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.838 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.434498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593225 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.002 local terms energy: -162.515461 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -53.614 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -596.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872515 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.002 local terms energy: -166.224485 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.916 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -591.994364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180920 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.002 local terms energy: -155.279782 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.691797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.902973 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.005 local terms energy: -152.358010 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.359 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -580.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309452 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.041 local terms energy: -161.636536 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -513.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.481605 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -136.164 Base-Backbone interact. energy: 0.782 local terms energy: -131.888449 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -550.082167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329775 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.931 local terms energy: -141.427479 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -44.032 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -504.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145979 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -141.322 Base-Backbone interact. energy: 2.878 local terms energy: -140.607149 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.162 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -500.974256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.974256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992943 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.910 local terms energy: -133.927582 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -610.202557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262957 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.001 local terms energy: -174.557004 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.492612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749999 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.905631 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -593.734904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763877 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.003 local terms energy: -159.396862 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413410 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.006 local terms energy: -161.792819 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -591.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463508 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.002 local terms energy: -162.657850 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970581 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.607 local terms energy: -155.505010 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.560 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: 192 Temperature: 1.200000 Total energy: -563.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661438 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.599 local terms energy: -138.911480 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -519.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045084 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -146.089 Base-Backbone interact. energy: 0.681 local terms energy: -136.639810 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.576 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -504.015529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.015529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097038 (E_RNA) where: Base-Base interactions energy: -365.347 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.524 local terms energy: -140.226419 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -492.415356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.205990 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -140.601 Base-Backbone interact. energy: 1.001 local terms energy: -114.238736 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -605.120275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361170 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.290 local terms energy: -162.396602 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.143 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.614950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696418 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -171.636 Base-Backbone interact. energy: 1.587 local terms energy: -157.145609 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.574270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797925 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.065 local terms energy: -155.285118 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.845 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.547040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974183 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -162.088885 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.300997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542842 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.002 local terms energy: -152.050431 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -47.213 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -560.105871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274524 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.464 local terms energy: -141.632616 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.988144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464452 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.041 local terms energy: -146.517412 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -513.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246853 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.319 local terms energy: -138.871571 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -42.576 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -500.077524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474328 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.578 local terms energy: -125.786073 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -513.742644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316457 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -146.930 Base-Backbone interact. energy: 0.213 local terms energy: -132.640774 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -612.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047966 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.619 local terms energy: -166.206008 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908821 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.002 local terms energy: -163.318430 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.130 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.491315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496697 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.122 local terms energy: -156.497654 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.862022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.514806 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.006 local terms energy: -146.537901 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -562.800168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037865 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.801 local terms energy: -150.600619 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -565.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044545 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -161.114 Base-Backbone interact. energy: 0.105 local terms energy: -143.751664 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.384 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.320888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.320888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547644 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.172 local terms energy: -144.221677 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.557 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -501.654023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.781037 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.369 local terms energy: -127.199223 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -493.074791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.479851 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.015 local terms energy: -129.385796 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -39.604 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -489.631612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150337 (E_RNA) where: Base-Base interactions energy: -358.135 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.084 local terms energy: -136.930911 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.111437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260702 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.042 local terms energy: -171.631356 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.816 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670489 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.837752 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -599.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938725 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.002 local terms energy: -162.812499 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -51.947 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190503 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.019 local terms energy: -157.551148 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -556.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817583 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.748 local terms energy: -134.656914 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553785 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.044 local terms energy: -139.059517 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -557.607948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837469 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.500 local terms energy: -142.752665 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.065 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.339598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.990462 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -139.416 Base-Backbone interact. energy: 0.826 local terms energy: -120.601697 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -38.425 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -483.487251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.723315 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.404 local terms energy: -134.037103 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -493.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557017 (E_RNA) where: Base-Base interactions energy: -369.215 where: short stacking energy: -133.805 Base-Backbone interact. energy: 0.086 local terms energy: -127.428405 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -614.354155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.493735 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.566784 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.214164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257070 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.000 local terms energy: -167.997047 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.757400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055016 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.002 local terms energy: -166.132045 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -597.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676048 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.002 local terms energy: -163.176991 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -576.765237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334613 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -149.689974 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.065 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -542.187215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416783 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.657 local terms energy: -133.545337 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -571.956425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318946 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.002 local terms energy: -140.883311 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -46.129 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -484.794908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.794908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199691 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -135.559 Base-Backbone interact. energy: 1.869 local terms energy: -128.946693 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -40.135 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -481.077473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.077473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503382 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -131.755 Base-Backbone interact. energy: 0.795 local terms energy: -137.275613 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -491.627255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218457 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.809 local terms energy: -122.108588 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -611.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.082978 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.002 local terms energy: -165.501713 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.847 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -610.820821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956392 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -165.818395 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -52.039 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -602.571599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182953 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.001 local terms energy: -164.990200 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -587.843559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917760 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.008 local terms energy: -143.022052 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -587.175362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.175362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305686 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -151.389812 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -582.817068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960008 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.006 local terms energy: -148.278043 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -546.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157694 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.677 local terms energy: -145.484018 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152260 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -140.912 Base-Backbone interact. energy: 2.057 local terms energy: -128.016474 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -502.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715270 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.007 local terms energy: -121.987813 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617474 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.190 local terms energy: -123.998543 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -613.009260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.009260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203957 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.001 local terms energy: -170.741972 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -51.345 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -606.147297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306262 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.722695 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.218 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -598.087527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160496 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.011 local terms energy: -164.488275 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.026581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516204 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.294 local terms energy: -141.202535 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.612 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -591.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277261 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.578 local terms energy: -155.166095 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -572.394993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889930 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.002 local terms energy: -146.476237 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.920 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -509.189918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977202 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -147.106 Base-Backbone interact. energy: 0.461 local terms energy: -134.314791 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -550.146533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349493 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.704 local terms energy: -145.037041 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -519.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.752527 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -143.136 Base-Backbone interact. energy: 0.534 local terms energy: -123.737036 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -491.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.363521 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -132.461 Base-Backbone interact. energy: 0.025 local terms energy: -124.778357 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -618.014485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.014485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.167099 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.001 local terms energy: -170.377929 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -50.520 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291045 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.006 local terms energy: -166.677310 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.372249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595977 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.003 local terms energy: -156.435993 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.779 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -591.507133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926354 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.239 local terms energy: -157.972270 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.087685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148402 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.009 local terms energy: -152.913489 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.498182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060618 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.324993 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -514.173602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.644550 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -144.329 Base-Backbone interact. energy: 3.882 local terms energy: -132.320035 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -530.415459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771682 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.306 local terms energy: -128.396743 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -495.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804652 (E_RNA) where: Base-Base interactions energy: -361.884 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.051 local terms energy: -134.791624 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -492.531604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.531604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860045 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.408 local terms energy: -123.254867 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -611.399447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577330 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.000 local terms energy: -166.670334 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -607.147390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501931 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.123 local terms energy: -169.424404 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971548 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.003 local terms energy: -162.500441 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.344180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477730 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.020 local terms energy: -154.242290 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.603 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: 200 Temperature: 1.100000 Total energy: -568.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894315 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.014 local terms energy: -145.958174 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.692 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -567.954195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663764 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -146.072389 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -546.412406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583870 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -155.782 Base-Backbone interact. energy: 0.738 local terms energy: -147.499309 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -508.512899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.585111 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.192 local terms energy: -122.423160 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -489.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.738692 (E_RNA) where: Base-Base interactions energy: -369.645 where: short stacking energy: -138.123 Base-Backbone interact. energy: 1.114 local terms energy: -125.893681 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -490.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.438721 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.315 local terms energy: -128.667220 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -38.490 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.979149 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.009 local terms energy: -163.828389 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126227 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.008 local terms energy: -173.727642 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.792930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029682 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.020 local terms energy: -159.203240 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -585.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868011 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.130 local terms energy: -147.689635 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -574.185487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522579 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.002 local terms energy: -153.592622 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.533 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -579.900415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225733 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.000 local terms energy: -149.030475 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -551.370780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637124 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -154.352 Base-Backbone interact. energy: 0.855 local terms energy: -143.003802 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -500.793187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800467 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -141.908 Base-Backbone interact. energy: 2.392 local terms energy: -130.203897 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -520.449742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452216 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.661 local terms energy: -129.143343 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -484.478055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006599 (E_RNA) where: Base-Base interactions energy: -365.852 where: short stacking energy: -134.534 Base-Backbone interact. energy: 2.633 local terms energy: -121.787986 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135103 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -169.243961 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -608.865315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951880 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.006 local terms energy: -164.504724 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.087 (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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.403929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609363 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.122 local terms energy: -157.489173 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058078 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.003 local terms energy: -163.542499 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.147 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -581.734241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919433 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.002 local terms energy: -151.049407 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.715263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794444 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -141.811914 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -510.495244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.495244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522470 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.939 local terms energy: -139.592927 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -37.284 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -540.336533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674278 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.360 local terms energy: -136.918027 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -492.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982109 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -132.761 Base-Backbone interact. energy: 1.931 local terms energy: -122.748935 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.361 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: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -476.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772557 (E_RNA) where: Base-Base interactions energy: -356.877 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.244 local terms energy: -120.651299 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.650757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825922 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.004 local terms energy: -167.083169 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.452269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608608 (E_RNA) where: Base-Base interactions energy: -450.035 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.005 local terms energy: -157.568635 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.408 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: 203 Temperature: 1.000000 Total energy: -593.046497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264603 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.002 local terms energy: -157.833590 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -590.919849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241341 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.029 local terms energy: -162.598120 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -594.273646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593071 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -168.546 Base-Backbone interact. energy: 0.101 local terms energy: -155.377080 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -580.818520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330032 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.004 local terms energy: -154.983227 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -51.086 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -510.664127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635182 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -137.071 Base-Backbone interact. energy: 1.081 local terms energy: -142.448112 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -543.417558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017911 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.145 local terms energy: -138.610296 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -46.812 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -495.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808492 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.108 local terms energy: -127.144940 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -36.219 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -474.466654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.225694 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.163 local terms energy: -122.952584 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 6.759 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -610.416951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496044 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.001 local terms energy: -168.044201 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.651974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691702 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.004 local terms energy: -158.854823 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.762323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804941 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.001 local terms energy: -160.274084 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.565287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744924 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -159.152 Base-Backbone interact. energy: 2.718 local terms energy: -165.561836 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.548951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584243 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -148.074998 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -580.251115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507076 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.122 local terms energy: -151.095765 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -499.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.727763 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -140.318 Base-Backbone interact. energy: 1.797 local terms energy: -131.548593 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -35.223 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -541.293724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.293724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768289 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.147 local terms energy: -135.887218 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -46.172 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -490.423391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.685985 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -134.968 Base-Backbone interact. energy: 1.277 local terms energy: -126.256784 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -499.074313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.397335 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -143.517 Base-Backbone interact. energy: 0.774 local terms energy: -118.405598 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -606.703363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154638 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.002 local terms energy: -168.929606 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -612.263914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.263914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372607 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.001 local terms energy: -167.697395 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.239379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071809 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.005 local terms energy: -156.838071 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -593.492492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836671 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.466119 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.886 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953924 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.197 local terms energy: -150.948308 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.259 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -578.225535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493605 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.012 local terms energy: -153.033901 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -510.969031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932564 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -140.845 Base-Backbone interact. energy: 1.785 local terms energy: -137.920820 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -476.270407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942695 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.539 local terms energy: -121.601326 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 3.672 (S_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: 205 Temperature: 1.300000 Total energy: -535.054480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.054480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443986 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.221 local terms energy: -137.432289 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -497.866819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578109 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -135.397 Base-Backbone interact. energy: 9.222 local terms energy: -131.489517 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -620.211563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.211563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.365078 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.211 local terms energy: -168.607337 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705731 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -168.218238 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -587.419074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725033 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.015 local terms energy: -158.183500 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -50.340 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -593.493655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528817 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.004 local terms energy: -156.842647 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -590.138131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249465 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.296859 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -574.998346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138535 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.441665 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -513.328387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161509 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -148.270 Base-Backbone interact. energy: 2.803 local terms energy: -119.399397 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -487.426902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.426902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450732 (E_RNA) where: Base-Base interactions energy: -356.470 where: short stacking energy: -137.799 Base-Backbone interact. energy: 4.816 local terms energy: -139.814787 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -544.570448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290343 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.562 local terms energy: -136.840802 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -486.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360256 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.950 local terms energy: -127.515402 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.757 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -605.294972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388576 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.043 local terms energy: -166.861485 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683388 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.056 local terms energy: -162.815267 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -600.368930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882331 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.371559 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.405 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.614149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975366 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.006 local terms energy: -165.617944 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -594.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550414 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.241 local terms energy: -156.923668 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -582.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508275 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.005 local terms energy: -158.898052 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -515.765234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.376540 (E_RNA) where: Base-Base interactions energy: -387.375 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.285 local terms energy: -128.716846 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -543.970298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607128 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -152.550 Base-Backbone interact. energy: 0.082 local terms energy: -143.018034 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -493.309636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.309636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673443 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -134.164 Base-Backbone interact. energy: 3.971 local terms energy: -139.182317 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -503.877134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.559126 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -139.352 Base-Backbone interact. energy: 1.406 local terms energy: -131.530032 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.384815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656670 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.013 local terms energy: -160.235929 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -595.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518817 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.004 local terms energy: -164.001074 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -605.540945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827538 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.003 local terms energy: -163.900591 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.397 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -594.429619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827826 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.037471 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.245 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.514467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869761 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.001 local terms energy: -148.621831 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -567.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309346 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.014 local terms energy: -144.153841 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -546.925714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402778 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.503 local terms energy: -142.433822 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.942 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -511.262770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.262770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962407 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -146.764 Base-Backbone interact. energy: 4.254 local terms energy: -128.044243 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -523.915155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850706 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.339 local terms energy: -132.860746 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -38.451 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -486.219013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.219013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341569 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -134.542 Base-Backbone interact. energy: 3.068 local terms energy: -135.789187 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -614.115243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.228970 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -165.434565 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.945774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.945774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100327 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.002 local terms energy: -162.453993 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.455 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516725 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.046 local terms energy: -158.745228 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.700 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339058 (E_RNA) where: Base-Base interactions energy: -437.464 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.001 local terms energy: -149.298143 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -598.283314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575917 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.003 local terms energy: -159.734644 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -576.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450941 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.998132 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -555.548124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869729 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -157.922 Base-Backbone interact. energy: 0.185 local terms energy: -144.761250 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -512.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566471 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -133.894 Base-Backbone interact. energy: 1.233 local terms energy: -140.928894 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -38.955 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -512.866038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.866038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.247112 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -137.015 Base-Backbone interact. energy: 1.580 local terms energy: -129.494851 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -465.579519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.579519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877690 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.156 local terms energy: -109.080417 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -611.735956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.124132 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.000 local terms energy: -169.291750 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450801 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.280 local terms energy: -160.736983 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.095575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580453 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.749129 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.591 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.892270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.099823 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.019 local terms energy: -158.469831 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283174 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.574 local terms energy: -157.604604 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -578.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287227 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.122 local terms energy: -151.072090 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.842736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384484 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.098 local terms energy: -151.585474 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -504.790632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.790632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378628 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -136.078 Base-Backbone interact. energy: 0.855 local terms energy: -134.419339 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -40.438 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -500.025212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.025212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472618 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -137.460 Base-Backbone interact. energy: 1.421 local terms energy: -120.856365 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -497.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.856271 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -140.599 Base-Backbone interact. energy: 6.512 local terms energy: -136.713968 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410258 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.041 local terms energy: -169.562073 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437510 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.915430 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -604.535206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737331 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.042 local terms energy: -165.942350 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.085552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341451 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.242 local terms energy: -152.754147 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.550 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797195 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -166.368 Base-Backbone interact. energy: 0.341 local terms energy: -152.331546 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.294 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: 211 Temperature: 1.150000 Total energy: -575.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250504 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.594 local terms energy: -148.869779 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -570.563649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206915 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.005 local terms energy: -143.114570 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -510.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.849015 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.361 local terms energy: -140.365940 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -472.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080438 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -132.402 Base-Backbone interact. energy: 0.668 local terms energy: -124.167612 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -503.177604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.177604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297803 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.116 local terms energy: -126.842407 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -616.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524895 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -173.437613 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.251 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214165 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.000 local terms energy: -162.465996 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -51.324 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586317 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.122 local terms energy: -160.508710 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -581.888321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240402 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -156.530678 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894298 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.003 local terms energy: -161.704453 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.229667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599359 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.050 local terms energy: -145.265012 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.360 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -565.330901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969417 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.007 local terms energy: -150.878314 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -501.687654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964089 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -141.016 Base-Backbone interact. energy: 2.005 local terms energy: -131.426618 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.288838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623791 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -129.423 Base-Backbone interact. energy: 1.538 local terms energy: -126.396950 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.634 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -502.793736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.053675 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -141.060 Base-Backbone interact. energy: 0.054 local terms energy: -123.717316 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841476 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.841081 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.666448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804161 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.637522 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958813 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.851673 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.401 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: 213 Temperature: 1.050000 Total energy: -587.896931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294382 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.241 local terms energy: -153.484626 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.381570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587745 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.123 local terms energy: -160.922376 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.373 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609844 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.281 local terms energy: -153.119733 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.141 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: 213 Temperature: 1.200000 Total energy: -562.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.683322 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.015 local terms energy: -134.981561 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -505.879685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882820 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -132.185 Base-Backbone interact. energy: 0.059 local terms energy: -137.080458 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.584 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.182568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919828 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.785 local terms energy: -141.111215 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -504.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.976183 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.063 local terms energy: -127.633248 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.679586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.679586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.331246 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.561434 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -611.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.130607 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.043 local terms energy: -170.377226 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.008 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -590.346192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515208 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.002 local terms energy: -150.317997 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -585.402564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063033 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.158 local terms energy: -156.106654 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.232 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.455953 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.006 local terms energy: -146.476715 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -582.603479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844077 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -154.074960 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.503 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -573.871645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953068 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.150339 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.091435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038828 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -142.606 Base-Backbone interact. energy: 8.054 local terms energy: -136.688470 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -480.635602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.654174 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -145.198 Base-Backbone interact. energy: 2.367 local terms energy: -120.615931 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846780 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -135.835 Base-Backbone interact. energy: -1.993 local terms energy: -127.084312 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.163828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282448 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.001 local terms energy: -166.689561 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.579495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817263 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -165.570365 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -599.504038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681608 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.004 local terms energy: -162.268532 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.704 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -580.895507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323308 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.007 local terms energy: -156.412258 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -583.468444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087555 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -154.075128 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.205686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713597 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.075 local terms energy: -148.122975 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -562.664696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097859 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.611 local terms energy: -148.668311 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -49.000 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -495.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.719801 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -151.848 Base-Backbone interact. energy: 0.912 local terms energy: -116.357461 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 5.509 (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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -484.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.103070 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -132.817 Base-Backbone interact. energy: 0.681 local terms energy: -127.520781 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -494.991117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.991117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241784 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -138.423 Base-Backbone interact. energy: -1.492 local terms energy: -118.163216 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -7.550 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.305457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691631 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.004 local terms energy: -165.759950 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406881 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.982844 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.432 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: 216 Temperature: 1.000000 Total energy: -583.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225652 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.021 local terms energy: -142.627424 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.554541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739758 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -165.329 Base-Backbone interact. energy: 0.356 local terms energy: -155.354581 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -48.255 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.235570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380853 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.577 local terms energy: -153.650614 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -579.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910111 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.009 local terms energy: -143.349523 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.513731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990262 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -143.406723 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -510.230148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034414 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -136.091 Base-Backbone interact. energy: -1.486 local terms energy: -150.150906 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -480.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149288 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -135.584 Base-Backbone interact. energy: 0.518 local terms energy: -114.403685 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -464.246749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.888416 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -121.769 Base-Backbone interact. energy: 2.002 local terms energy: -130.756927 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.588390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678784 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.002 local terms energy: -170.579949 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.334851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705805 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.002 local terms energy: -160.634544 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.009743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100880 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.002 local terms energy: -160.301138 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -586.191777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637084 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -154.403362 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -574.767545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051416 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -160.022 Base-Backbone interact. energy: 0.332 local terms energy: -153.072223 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.541 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.432984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057508 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.042 local terms energy: -142.551320 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -559.974875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226542 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.001 local terms energy: -136.426518 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -45.895 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -489.483647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.972953 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -142.668 Base-Backbone interact. energy: 3.811 local terms energy: -117.912709 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -487.943662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.943662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037216 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -131.370 Base-Backbone interact. energy: 0.811 local terms energy: -128.204097 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -443.260179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.260179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.083324 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.355 local terms energy: -109.422443 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.377451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653999 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.239 local terms energy: -166.063838 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.241 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -591.049746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477522 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.010 local terms energy: -161.672662 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -600.238424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531956 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -160.773901 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -597.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810050 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.002 local terms energy: -162.900902 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.511 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -584.728569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116855 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.008 local terms energy: -159.293633 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -574.611599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899681 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.042 local terms energy: -154.790555 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.581483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771044 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.295 local terms energy: -155.403578 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.472 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -493.363661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842699 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -128.793 Base-Backbone interact. energy: 0.083 local terms energy: -144.170803 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -477.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592863 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -128.397 Base-Backbone interact. energy: 0.432 local terms energy: -131.953983 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -474.730969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.182655 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.294 local terms energy: -120.372014 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474031 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.000 local terms energy: -175.949884 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386410 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.003 local terms energy: -159.825766 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.287 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.355087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621703 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.007 local terms energy: -157.920754 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -590.383585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452769 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.094170 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.584 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -588.066780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252116 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.596769 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -575.793271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253098 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.007 local terms energy: -147.202051 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.631 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -567.913272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346936 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -150.659101 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -496.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591850 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -133.857 Base-Backbone interact. energy: 0.176 local terms energy: -130.920373 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -508.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360974 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.432 local terms energy: -119.830913 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -494.939531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488441 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -136.387 Base-Backbone interact. energy: 0.484 local terms energy: -128.484597 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.272028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.272028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383300 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.005 local terms energy: -159.548012 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -605.960267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369146 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.006 local terms energy: -159.466405 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511281 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.010 local terms energy: -155.518980 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -594.944779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168914 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.884197 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -589.499639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661960 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -157.283805 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -577.899227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971555 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -148.194667 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -557.785073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.961471 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.002 local terms energy: -134.363940 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -47.289 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -506.549398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823526 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -140.299 Base-Backbone interact. energy: 1.910 local terms energy: -125.825761 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -488.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028200 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -139.735 Base-Backbone interact. energy: 0.517 local terms energy: -128.467938 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 10.743 (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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -489.135647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425162 (E_RNA) where: Base-Base interactions energy: -354.896 where: short stacking energy: -131.451 Base-Backbone interact. energy: -1.293 local terms energy: -133.235905 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557918 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.042 local terms energy: -164.629787 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.463 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.451229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644599 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.021 local terms energy: -157.670964 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.006 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -592.996234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174795 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.010 local terms energy: -155.886916 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -51.553 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -598.662060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808774 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.243 local terms energy: -151.992079 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -582.311964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554749 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -147.516842 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.322631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507018 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -150.490363 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -564.484046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912645 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.004 local terms energy: -144.936423 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.992 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -536.047351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631248 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -151.804 Base-Backbone interact. energy: 9.085 local terms energy: -146.501768 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -505.121404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625705 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -150.820 Base-Backbone interact. energy: 0.765 local terms energy: -121.582250 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -41.296 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -484.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381162 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -129.761 Base-Backbone interact. energy: 2.172 local terms energy: -135.750598 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.990897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058776 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.123 local terms energy: -167.636178 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -52.199 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.679203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229442 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.042 local terms energy: -166.242534 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.358836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603149 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.006 local terms energy: -160.100464 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -591.546953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059180 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.008 local terms energy: -154.851787 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.375 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: 222 Temperature: 1.100000 Total energy: -578.092363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637795 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.000 local terms energy: -152.515036 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -51.660 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -574.330743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794155 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.128 local terms energy: -147.203528 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -47.105 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -565.009935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402606 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.239 local terms energy: -140.125230 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -47.954 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -501.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557080 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.453 local terms energy: -131.544673 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -482.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152778 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -125.967 Base-Backbone interact. energy: 1.959 local terms energy: -121.341531 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -492.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.465996 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -134.880 Base-Backbone interact. energy: 1.598 local terms energy: -130.326088 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -600.288092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661041 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.005 local terms energy: -167.121988 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -613.042428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195271 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.002 local terms energy: -160.639501 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -604.721394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910965 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.002 local terms energy: -167.189793 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482917 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -165.773 Base-Backbone interact. energy: 0.327 local terms energy: -159.267272 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.779 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: 223 Temperature: 1.100000 Total energy: -583.987722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235373 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -153.735031 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.082 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.589917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485384 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.026 local terms energy: -156.281680 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -553.587132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714760 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.001 local terms energy: -143.133856 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -509.156609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212594 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.549 local terms energy: -122.207009 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.390731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146510 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.256 local terms energy: -108.369578 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.438 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -506.488450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.488450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.049956 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.906 local terms energy: -128.417739 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -622.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.081228 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.241 local terms energy: -175.539491 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.476655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768094 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -166.064846 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -589.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779849 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.001 local terms energy: -156.298303 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.657813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971496 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.002 local terms energy: -157.797621 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -570.570079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743756 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.449 local terms energy: -156.048687 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -48.446 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -579.933236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960150 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.000 local terms energy: -159.330676 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -576.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960346 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.421 local terms energy: -148.398067 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -515.924513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.924513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735956 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -142.344 Base-Backbone interact. energy: 2.094 local terms energy: -136.219123 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -502.114951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.114951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725925 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -130.217 Base-Backbone interact. energy: 0.332 local terms energy: -131.375216 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -502.112811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.112811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.405035 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -146.578 Base-Backbone interact. energy: 2.905 local terms energy: -111.981049 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.181003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307331 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.423 local terms energy: -163.486091 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.372 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.577062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904547 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.008 local terms energy: -160.737400 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.118235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159400 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.008 local terms energy: -158.768213 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.684 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -580.118295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630018 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.009 local terms energy: -146.253055 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -48.991 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -583.024565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380312 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -151.312014 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.899 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -585.868417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057253 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.004 local terms energy: -148.377462 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -561.691656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038682 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.018 local terms energy: -151.331523 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.096 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445463 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -136.551 Base-Backbone interact. energy: 1.112 local terms energy: -141.851266 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -494.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874259 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -130.695 Base-Backbone interact. energy: 1.390 local terms energy: -138.390554 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -38.431 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -510.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435987 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -144.571 Base-Backbone interact. energy: 0.878 local terms energy: -129.317776 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.106351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270399 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.000 local terms energy: -168.234583 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.791180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261149 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.043 local terms energy: -168.142831 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.345069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580868 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.029513 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279158 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.029 local terms energy: -155.471305 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -51.324 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.247853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643226 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.173 local terms energy: -154.034052 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -51.806 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.974719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421462 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.042 local terms energy: -153.152835 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -578.209525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232182 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.292 local terms energy: -139.485416 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -493.729037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.729037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927655 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -132.307 Base-Backbone interact. energy: 1.368 local terms energy: -122.666964 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -532.058708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483683 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -145.133 Base-Backbone interact. energy: 0.136 local terms energy: -140.821155 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -476.746133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887069 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -132.597 Base-Backbone interact. energy: 2.584 local terms energy: -119.759179 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -594.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198480 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -151.674728 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.615243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847533 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.278 local terms energy: -171.705596 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.777 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273831 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.002 local terms energy: -161.769262 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -595.467577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798525 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.009 local terms energy: -163.755064 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -52.823 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -577.630889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450181 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.008 local terms energy: -163.614287 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -581.421503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651248 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -151.012288 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.698 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.963663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191820 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -157.722 Base-Backbone interact. energy: 1.156 local terms energy: -152.771233 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.269 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -539.514941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963453 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -150.500 Base-Backbone interact. energy: -1.357 local terms energy: -139.264294 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.013 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -488.850814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.316569 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -132.410 Base-Backbone interact. energy: 0.428 local terms energy: -125.613689 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -441.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.729681 (E_RNA) where: Base-Base interactions energy: -330.387 where: short stacking energy: -123.770 Base-Backbone interact. energy: 1.755 local terms energy: -119.098146 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.816108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878140 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.000 local terms energy: -165.347447 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -591.149910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443552 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -157.794070 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.778 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516709 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.000 local terms energy: -159.074504 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.486 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: 228 Temperature: 1.050000 Total energy: -583.610999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779214 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.005 local terms energy: -152.913979 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -584.316313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607917 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.074 local terms energy: -152.580965 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -585.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180732 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.004 local terms energy: -157.873592 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.836 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -565.139531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495943 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.008 local terms energy: -148.744271 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.442 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: 228 Temperature: 1.250000 Total energy: -536.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171901 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.061 local terms energy: -135.974686 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -506.460934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916068 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -140.863 Base-Backbone interact. energy: 2.034 local terms energy: -122.039340 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -504.356641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.356641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813557 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -146.858 Base-Backbone interact. energy: 0.756 local terms energy: -116.879271 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722478 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -170.451 Base-Backbone interact. energy: 0.732 local terms energy: -165.396922 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987682 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -161.340389 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -48.213 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -593.294043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531974 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.002 local terms energy: -151.264685 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.319 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833445 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.025 local terms energy: -161.141652 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.393 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: 229 Temperature: 1.100000 Total energy: -582.724141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.724141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775536 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -149.512183 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -568.983489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307323 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.158 local terms energy: -141.407140 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.143 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: 229 Temperature: 1.200000 Total energy: -575.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906787 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.002 local terms energy: -146.962677 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.494 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -521.714722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.704945 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -150.729 Base-Backbone interact. energy: 0.274 local terms energy: -126.576365 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -521.756993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.212134 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.018 local terms energy: -130.919185 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -491.429102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.429102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.169553 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -141.297 Base-Backbone interact. energy: -1.260 local terms energy: -123.600964 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -601.030891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316843 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.138202 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.336614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560629 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -150.233393 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.507 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: 230 Temperature: 1.000000 Total energy: -597.363137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423916 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.197 local terms energy: -157.289638 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -597.811883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988320 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.014 local terms energy: -161.480067 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.883573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343714 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -165.575 Base-Backbone interact. energy: 0.941 local terms energy: -151.646873 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -47.308 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -563.895611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149653 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.004 local terms energy: -145.365134 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.542 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -570.824006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148403 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.000 local terms energy: -154.863676 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -516.767241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450098 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -141.366 Base-Backbone interact. energy: 3.368 local terms energy: -143.267215 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -526.689365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155453 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -154.386 Base-Backbone interact. energy: 1.043 local terms energy: -129.398569 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -40.190 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -489.116461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.368770 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.206 local terms energy: -124.715301 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.750257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174667 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.157 local terms energy: -158.157217 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -612.011277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.189749 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.001 local terms energy: -157.413544 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -593.676656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758593 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.042 local terms energy: -151.291339 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -589.849273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051222 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.000 local terms energy: -160.825275 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -577.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299243 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.005 local terms energy: -148.518433 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.853 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -580.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047668 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.075 local terms energy: -156.611420 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.976866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.976866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.085290 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.001 local terms energy: -139.515382 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -541.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.025549 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.013 local terms energy: -143.945138 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -511.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851537 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.477 local terms energy: -132.933590 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -480.338885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.338885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.396757 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.478 local terms energy: -123.527326 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.909607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.909607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.135601 (E_RNA) where: Base-Base interactions energy: -448.682 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.041 local terms energy: -164.412553 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -51.353 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.428075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810090 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.002 local terms energy: -162.738190 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -590.761233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983787 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.003 local terms energy: -150.425008 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.947 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.230411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290137 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.001 local terms energy: -158.458644 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -586.917695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061420 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -158.212236 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -572.648136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930680 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.122 local terms energy: -158.777771 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -535.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176262 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -152.548 Base-Backbone interact. energy: 0.565 local terms energy: -139.250967 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -573.056405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484416 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.011 local terms energy: -147.393620 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -468.216915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.758139 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -127.043 Base-Backbone interact. energy: 0.746 local terms energy: -113.393582 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -469.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543117 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.553 local terms energy: -112.422990 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -612.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418286 (E_RNA) where: Base-Base interactions energy: -452.711 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.589 local terms energy: -159.118322 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.893686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039740 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -158.127722 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -600.094158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399135 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.002 local terms energy: -167.864727 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.776 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: 233 Temperature: 1.050000 Total energy: -588.655697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764840 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.750 local terms energy: -158.299497 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.771663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103134 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.002 local terms energy: -148.229940 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -549.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679409 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -153.141 Base-Backbone interact. energy: 0.844 local terms energy: -139.890480 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -42.562 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -559.868944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292521 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.042 local terms energy: -141.033521 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.007 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -565.814187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382651 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.029 local terms energy: -148.251784 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.627 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -482.025918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.025918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.633248 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.821 local terms energy: -135.357216 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -486.321362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.321362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.686373 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -137.082 Base-Backbone interact. energy: 1.709 local terms energy: -136.767717 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.272564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326678 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.001 local terms energy: -154.571968 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192983 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.005 local terms energy: -155.758431 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.657 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: 234 Temperature: 1.000000 Total energy: -595.695523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764250 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.000 local terms energy: -154.968675 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -593.049456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367743 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.525873 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -557.949841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227025 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -154.958 Base-Backbone interact. energy: 0.740 local terms energy: -142.450157 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.064046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277497 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.001 local terms energy: -143.856433 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -45.814 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -566.344715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627398 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.007 local terms energy: -138.971734 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -568.611225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892001 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.018 local terms energy: -156.110436 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.736 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -497.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943405 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.099 local terms energy: -138.235940 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -489.954473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367604 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.419 local terms energy: -124.616449 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -38.819 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.308110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.345788 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -171.351322 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.766514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880678 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.125 local terms energy: -160.751138 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -51.463 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464440 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.410193 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -51.937 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -598.496674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609256 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.215 local terms energy: -157.392245 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -559.602623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.602623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998494 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -155.800 Base-Backbone interact. energy: 0.663 local terms energy: -147.191065 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -43.947 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -568.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782671 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.197 local terms energy: -149.047231 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -571.637997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007781 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.003 local terms energy: -146.488445 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -508.395099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842932 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -140.858 Base-Backbone interact. energy: 0.946 local terms energy: -127.029766 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -561.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841992 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.003 local terms energy: -144.312770 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -481.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.545414 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.060 local terms energy: -113.923999 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.522457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693504 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.041 local terms energy: -163.356078 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -597.145590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333502 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.005 local terms energy: -155.669185 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -603.659915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788983 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.000 local terms energy: -169.937138 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.730 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.083365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409780 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.006 local terms energy: -156.954778 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -51.034 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -582.290260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621016 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.124 local terms energy: -151.620758 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -552.200864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701056 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.217 local terms energy: -135.175203 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -44.331 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -535.339073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632017 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -147.724 Base-Backbone interact. energy: -1.346 local terms energy: -141.777054 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -561.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658523 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.005 local terms energy: -140.764758 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -555.455166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675330 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.001 local terms energy: -144.090250 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.272 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -491.520243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854572 (E_RNA) where: Base-Base interactions energy: -365.608 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.401 local terms energy: -130.844772 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.852831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127858 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.752474 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -614.506538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.677259 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.043 local terms energy: -164.569455 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.972 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346349 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.041 local terms energy: -160.544988 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.456 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -579.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901441 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.010 local terms energy: -156.162795 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.729607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239509 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.127 local terms energy: -154.481134 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.985 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -532.357985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209298 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -152.504 Base-Backbone interact. energy: 0.474 local terms energy: -140.980608 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -548.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320210 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.290 local terms energy: -143.127195 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -573.091291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144395 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.004 local terms energy: -146.430979 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -550.128959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706248 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.008 local terms energy: -141.983816 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.862 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -492.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429939 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.710 local terms energy: -133.122176 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502180 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.002 local terms energy: -166.911730 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.398973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523820 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.002 local terms energy: -158.448060 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -588.981693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379215 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.014 local terms energy: -154.768085 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.401531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937509 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.259 local terms energy: -156.316621 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.109 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.676243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065663 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.000 local terms energy: -154.185421 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -522.675481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.226324 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.844 local terms energy: -134.549677 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -578.058622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401373 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.005 local terms energy: -152.280082 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -544.618980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644119 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.537 local terms energy: -155.042334 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -568.275505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796838 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.475 local terms energy: -148.053789 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -513.432597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076084 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -134.555 Base-Backbone interact. energy: 2.142 local terms energy: -133.890464 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.699668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929426 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -160.340315 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346980 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.001 local terms energy: -157.304457 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.100851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734275 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.013 local terms energy: -162.709066 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -52.100 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.075266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207312 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.003 local terms energy: -151.242283 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -589.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518234 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.005 local terms energy: -158.584565 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.155 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -579.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350980 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -160.536616 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.222 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -524.100598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.100598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.474547 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.916 local terms energy: -134.828666 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.272 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -540.951717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153920 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.386 local terms energy: -140.572446 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -556.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084240 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.280 local terms energy: -143.554724 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -506.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246219 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.208 local terms energy: -125.334580 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -39.460 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.569356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728155 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.240 local terms energy: -159.416220 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -595.551444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640250 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.004 local terms energy: -164.241467 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.267 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -590.165748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298968 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.746750 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.290 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: 240 Temperature: 1.050000 Total energy: -586.766212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978291 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.010 local terms energy: -151.666805 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.920 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.523243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889837 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.015 local terms energy: -157.441526 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.405 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.306155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814574 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.005 local terms energy: -153.081111 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -550.735918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150543 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.043 local terms energy: -150.020290 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -509.224739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.224739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577986 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.670 local terms energy: -128.739174 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -568.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980599 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.028 local terms energy: -143.406016 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -458.409518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276928 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.484 local terms energy: -125.350351 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -603.531696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838579 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.122 local terms energy: -168.165843 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995592 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.212 local terms energy: -159.852973 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -590.209854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383362 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.000 local terms energy: -166.590984 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.985 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.956571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122072 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.002 local terms energy: -155.476783 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -586.112301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558419 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.003 local terms energy: -157.005811 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.970 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -539.800853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205825 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.140 local terms energy: -133.062764 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -39.860 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -575.169532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471736 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.107 local terms energy: -149.640400 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.270 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -555.786967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.998816 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.002 local terms energy: -138.804079 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.275 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -502.709271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078496 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -139.351 Base-Backbone interact. energy: 0.756 local terms energy: -126.068867 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.369 (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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -490.913679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441482 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.386 local terms energy: -118.808760 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -607.696255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.971998 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.123 local terms energy: -159.023697 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668484 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.002 local terms energy: -154.004080 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.869597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060525 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.480 local terms energy: -158.447306 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.849660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042532 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.002 local terms energy: -158.037944 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.362 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -588.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432606 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.012 local terms energy: -159.893101 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -556.976121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454993 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.166 local terms energy: -133.844167 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.929 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -569.105242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674959 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.001 local terms energy: -146.259192 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.519 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -563.304383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534845 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.321 local terms energy: -143.991106 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -519.316413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.316413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976369 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -137.781 Base-Backbone interact. energy: -2.855 local terms energy: -139.194924 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -484.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.346049 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -129.755 Base-Backbone interact. energy: 0.917 local terms energy: -122.641625 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -602.995421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221057 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.395 local terms energy: -160.262165 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -588.986794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050191 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.591 local terms energy: -150.602088 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -598.329829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468395 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.003 local terms energy: -163.324445 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.933 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -586.071368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290632 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.239 local terms energy: -154.065351 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -579.959238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216958 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.000 local terms energy: -150.537312 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -574.338771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666808 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.002 local terms energy: -149.142625 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.624 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -543.062272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320844 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -150.125 Base-Backbone interact. energy: 1.012 local terms energy: -139.088224 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.424 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -506.356703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105044 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.757 local terms energy: -129.681098 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -547.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753139 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.010 local terms energy: -142.641211 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -45.773 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -492.044779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.044779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632091 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -135.511 Base-Backbone interact. energy: 2.736 local terms energy: -130.831022 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.069946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262265 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -158.046692 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.306152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644351 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.002 local terms energy: -162.397671 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -596.696353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945723 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.041 local terms energy: -165.199743 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.235 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: 244 Temperature: 1.050000 Total energy: -589.005570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404402 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.443893 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -585.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824107 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.000 local terms energy: -156.916239 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.790037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833689 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.003 local terms energy: -148.346201 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -512.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715746 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.012 local terms energy: -125.767681 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -540.182162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619899 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -150.209 Base-Backbone interact. energy: 0.223 local terms energy: -137.451706 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -42.941 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -541.519456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726281 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.004 local terms energy: -134.473395 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -488.613970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653912 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.574 local terms energy: -118.533593 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -38.232 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.846617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.846617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992810 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.044 local terms energy: -170.959221 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.461648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628188 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -168.697098 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -52.046 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.761480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.761480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060181 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -163.003291 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -590.113250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491341 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.000 local terms energy: -160.939940 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.266 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -585.743488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808208 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.007 local terms energy: -140.965592 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -573.163762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302576 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.000 local terms energy: -150.686496 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -530.160956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094653 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.712 local terms energy: -139.079220 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -530.055269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.055269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367773 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -150.099 Base-Backbone interact. energy: 1.187 local terms energy: -127.622910 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -551.198760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.198760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672478 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -163.941 Base-Backbone interact. energy: 0.340 local terms energy: -130.538795 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -49.280 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -485.694380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492780 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -139.162 Base-Backbone interact. energy: 0.396 local terms energy: -121.862021 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.133975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.133975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275100 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -175.758 Base-Backbone interact. energy: -0.043 local terms energy: -158.523983 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -602.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061317 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -162.635987 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.158257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.222869 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.290 local terms energy: -154.606647 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.215 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -583.775684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010906 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.003 local terms energy: -159.181675 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -587.056618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410421 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.292 local terms energy: -157.630769 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.957 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -565.924844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244613 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.082 local terms energy: -154.030078 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.711 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -542.714876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941467 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.029 local terms energy: -135.121263 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -42.706 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -505.171145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.136138 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -139.504 Base-Backbone interact. energy: 1.370 local terms energy: -125.731946 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -553.824536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386527 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.018 local terms energy: -144.121747 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -47.383 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -480.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468854 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -132.446 Base-Backbone interact. energy: 2.625 local terms energy: -126.689106 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -612.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876827 (E_RNA) where: Base-Base interactions energy: -455.473 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.001 local terms energy: -157.403083 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.190580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894988 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.239 local terms energy: -167.605940 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -597.173315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332511 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.322353 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.632172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221099 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.900675 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.617 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -593.522395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879407 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.330 local terms energy: -162.991721 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -51.745 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -564.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037195 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.018 local terms energy: -151.250330 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -548.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542013 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.194 local terms energy: -131.570678 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -555.924336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052412 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -132.233210 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.338 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -490.074002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.287401 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -136.925 Base-Backbone interact. energy: -1.022 local terms energy: -126.954398 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -487.935574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032355 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -135.862 Base-Backbone interact. energy: 0.605 local terms energy: -122.737507 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -612.679323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.679323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.973036 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.332 local terms energy: -167.713971 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.560 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.010824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.010824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201542 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.000 local terms energy: -164.866002 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.371 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.921894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101384 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.238 local terms energy: -159.529555 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.739093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.999893 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.000 local terms energy: -158.174661 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.634 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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.884163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110351 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.047 local terms energy: -142.242045 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -567.060718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286189 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.020 local terms energy: -142.030494 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -554.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354075 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.008 local terms energy: -137.739313 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.089 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -545.923638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992896 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.207 local terms energy: -136.426880 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -42.634 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -509.942514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604928 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -141.442 Base-Backbone interact. energy: 0.915 local terms energy: -129.020999 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -35.027 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -488.173151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175894 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -133.333 Base-Backbone interact. energy: 0.611 local terms energy: -128.235306 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -35.990 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -606.703029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745845 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.002 local terms energy: -160.879265 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -610.700298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000940 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.002 local terms energy: -156.611250 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.376 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.728642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203573 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.001 local terms energy: -164.712794 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -596.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935809 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.442369 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -52.371 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.541212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840303 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.099 local terms energy: -154.931137 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508684 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.002 local terms energy: -152.620009 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -51.105 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -543.974639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.333139 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.240 local terms energy: -131.691842 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.924 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: 249 Temperature: 1.250000 Total energy: -553.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361475 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.232 local terms energy: -138.368761 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -522.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.286314 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -146.713 Base-Backbone interact. energy: 3.813 local terms energy: -132.624930 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -474.832332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.832332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.185701 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.520 local terms energy: -116.129312 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -605.392808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592067 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -165.530343 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.568 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.882371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993312 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.003 local terms energy: -163.403617 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.982267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314910 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -157.575802 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.462670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567355 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.002 local terms energy: -158.519746 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -579.727677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954634 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.002 local terms energy: -152.951786 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463779 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.167 local terms energy: -152.637011 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -551.977572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.393600 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.432 local terms energy: -131.070235 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -532.346105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.346105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015302 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.005 local terms energy: -141.653744 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.555 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -483.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.160447 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -131.234 Base-Backbone interact. energy: 2.153 local terms energy: -127.545169 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -475.732599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.732599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362471 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -137.283 Base-Backbone interact. energy: 2.410 local terms energy: -130.952124 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.393818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695782 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.123 local terms energy: -168.987616 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.518103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539594 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.015 local terms energy: -158.865809 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -598.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841106 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.104956 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.457 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: 251 Temperature: 1.050000 Total energy: -601.083887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171816 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.000 local terms energy: -158.287767 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.531 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -593.543868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961912 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.580 local terms energy: -164.122635 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -565.441894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803080 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.250 local terms energy: -146.605352 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -42.571 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: 251 Temperature: 1.200000 Total energy: -565.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783106 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.755 local terms energy: -142.348732 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -48.963 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -559.666289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584064 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.002 local terms energy: -142.803346 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.856 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -494.207825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.379880 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -135.856 Base-Backbone interact. energy: 1.054 local terms energy: -138.934570 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -492.752471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533428 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.928 local terms energy: -134.410419 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002546 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.060 local terms energy: -166.820404 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.703 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479357 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.001 local terms energy: -165.287146 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.389 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034140 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.165 local terms energy: -169.069643 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -606.824681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308888 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.002 local terms energy: -165.294120 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -563.711023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477036 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -162.860 Base-Backbone interact. energy: 0.214 local terms energy: -138.280394 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -43.836 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -578.786285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086523 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.067 local terms energy: -156.123327 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -51.365 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: 252 Temperature: 1.200000 Total energy: -565.812060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407500 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.274903 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.468 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -555.722682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151994 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.592 local terms energy: -147.161098 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -493.532608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.532608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.114158 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -136.168 Base-Backbone interact. energy: 4.206 local terms energy: -128.907341 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -465.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.485485 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -135.280 Base-Backbone interact. energy: 0.565 local terms energy: -128.979037 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -610.825556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048033 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.011 local terms energy: -172.256394 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -49.281 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -615.822124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.822124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244388 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.042 local terms energy: -170.042789 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -52.217 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.359984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423996 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.003 local terms energy: -162.724633 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.199952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419466 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.289 local terms energy: -154.563301 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -50.796 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -567.343429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581217 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -164.016 Base-Backbone interact. energy: 1.984 local terms energy: -145.549790 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.661786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819455 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.074 local terms energy: -153.308749 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -563.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596065 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.003 local terms energy: -139.826149 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -47.523 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -509.060441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.785559 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.143 local terms energy: -125.919504 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -558.599927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874532 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.001 local terms energy: -143.757109 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.867 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -488.155721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.155721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051428 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.612 local terms energy: -128.748328 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.840459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939554 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.005 local terms energy: -168.958596 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.174927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270819 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.011 local terms energy: -167.932630 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -606.779656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969671 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.007 local terms energy: -162.039441 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -579.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760114 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.028 local terms energy: -147.065114 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -584.923710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081652 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.001 local terms energy: -157.336427 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -547.678235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890680 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.013 local terms energy: -144.463989 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -527.707108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.501822 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -149.654 Base-Backbone interact. energy: 1.348 local terms energy: -134.794225 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -41.496 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -560.188201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682975 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.002 local terms energy: -150.711543 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -45.684 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -548.042287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425700 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.224 local terms energy: -134.979767 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -468.787705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.787705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.090781 (E_RNA) where: Base-Base interactions energy: -351.844 where: short stacking energy: -132.834 Base-Backbone interact. energy: 1.309 local terms energy: -122.555662 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -607.442988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670536 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.158 local terms energy: -162.335763 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.050 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -594.739554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152019 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.024 local terms energy: -155.199534 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.740 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -598.111879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307688 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.002 local terms energy: -161.514631 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.116 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -588.202114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303416 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -153.724099 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.861 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -575.941736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115444 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.608 local terms energy: -155.234225 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -540.720864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586347 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.526 local terms energy: -143.918895 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -566.919453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405535 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.002 local terms energy: -148.554602 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -568.187277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878039 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -162.105 Base-Backbone interact. energy: 0.307 local terms energy: -146.112988 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -46.386 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: 255 Temperature: 1.300000 Total energy: -551.032463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677240 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.010 local terms energy: -145.032937 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -463.354801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.916297 (E_RNA) where: Base-Base interactions energy: -349.807 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.254 local terms energy: -114.855924 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.109832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.234284 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.042 local terms energy: -164.749250 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.708 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -606.246003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445974 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -165.592036 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462629 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.000 local terms energy: -167.202831 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.054696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373385 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.537306 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.151964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397975 (E_RNA) where: Base-Base interactions energy: -422.597 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.586 local terms energy: -157.214757 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -540.184256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.184256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971550 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.005 local terms energy: -151.312962 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -42.724 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017776 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.006 local terms energy: -147.227912 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.031 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -562.662932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937937 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.001 local terms energy: -133.645089 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.014 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -551.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813657 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.321 local terms energy: -146.462130 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -481.595491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.595491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632236 (E_RNA) where: Base-Base interactions energy: -358.105 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.834 local terms energy: -123.693191 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -611.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336317 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.002 local terms energy: -166.991663 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.742 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269075 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.002 local terms energy: -163.568202 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.712 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -589.518391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200667 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.833 local terms energy: -153.732682 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143694 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.839575 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.646 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -592.090432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382658 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.001 local terms energy: -159.346347 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999093 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.001 local terms energy: -151.113867 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.857 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: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -532.011170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548424 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -152.262 Base-Backbone interact. energy: 2.429 local terms energy: -139.194793 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -561.112179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666792 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.044 local terms energy: -157.559157 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -559.164693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872464 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.158872 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.378 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -449.309537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.309537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802103 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -122.891 Base-Backbone interact. energy: 1.286 local terms energy: -127.165862 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 5.493 (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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.416158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862084 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.198 local terms energy: -168.320190 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.786037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942287 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.001 local terms energy: -165.877226 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -51.332 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.308348 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -160.221742 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.696 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: 258 Temperature: 1.050000 Total energy: -596.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044756 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.122 local terms energy: -157.774170 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.629 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.196220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407640 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.007 local terms energy: -155.656904 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.760 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -575.939250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061677 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.211 local terms energy: -153.606424 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.399 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -574.184751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538134 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.000 local terms energy: -153.372403 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -518.865756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315931 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -147.463 Base-Backbone interact. energy: 2.173 local terms energy: -143.240449 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -42.929 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -560.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959769 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.001 local terms energy: -145.562293 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -466.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587708 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.355 local terms energy: -123.037693 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -37.901 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.445233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511136 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.001 local terms energy: -161.440917 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240193 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -162.952 Base-Backbone interact. energy: 0.858 local terms energy: -170.572548 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -51.663 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757089 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.042 local terms energy: -158.278551 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -50.444 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -595.152219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657996 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.045 local terms energy: -166.334902 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -49.763 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.552961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806974 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.000 local terms energy: -147.636661 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.742 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -571.964447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010724 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -147.075258 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -561.374807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009743 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.001 local terms energy: -156.040689 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.157 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -566.336268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578410 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.280 local terms energy: -147.759941 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -509.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965320 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -137.404 Base-Backbone interact. energy: 1.194 local terms energy: -131.441441 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -454.236293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.965682 (E_RNA) where: Base-Base interactions energy: -331.134 where: short stacking energy: -125.156 Base-Backbone interact. energy: -1.566 local terms energy: -126.265688 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553834 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.001 local terms energy: -163.626998 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.070932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518692 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -159.159238 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.760089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.760089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203832 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.008 local terms energy: -159.978538 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -599.960703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.960703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152509 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.003 local terms energy: -157.698305 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.799 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: 260 Temperature: 1.100000 Total energy: -585.903702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520852 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.013 local terms energy: -158.281977 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.496 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: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.639479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993385 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.212 local terms energy: -150.409362 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -568.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964529 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -142.584126 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -549.877644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667860 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.003 local terms energy: -136.416260 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -508.186188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925751 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -149.063 Base-Backbone interact. energy: 1.925 local terms energy: -122.888152 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.496411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653530 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -136.904 Base-Backbone interact. energy: 0.140 local terms energy: -117.471668 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.041 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -609.141158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252803 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.001 local terms energy: -161.233202 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -613.002070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105689 (E_RNA) where: Base-Base interactions energy: -453.842 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.044 local terms energy: -159.219781 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -590.617809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970638 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.721558 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -580.566813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777896 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.010 local terms energy: -156.336988 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.821352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480342 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.894753 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.228 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -582.158168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373555 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.064828 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.389 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -575.724763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099503 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.124 local terms energy: -156.322901 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.717 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: 261 Temperature: 1.250000 Total energy: -549.142722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738454 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.179 local terms energy: -145.017797 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -515.339498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985553 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.355 local terms energy: -129.861564 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.318 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -484.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.270334 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -131.339 Base-Backbone interact. energy: 0.155 local terms energy: -129.614973 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -614.019133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.019133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180496 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.413 local terms energy: -169.089824 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -52.226 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.867188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299036 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.360 local terms energy: -169.334842 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -48.038 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -577.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710625 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.001 local terms energy: -151.576748 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.757 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -582.392183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.829927 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.168 local terms energy: -154.330335 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.853 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -587.257098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451120 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.314 local terms energy: -148.439780 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -578.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165762 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.124 local terms energy: -140.008693 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.689 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541875 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -163.506 Base-Backbone interact. energy: 0.068 local terms energy: -152.999648 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -562.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647236 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.017 local terms energy: -146.691995 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.097 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -526.945679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614609 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -148.364 Base-Backbone interact. energy: 1.161 local terms energy: -131.321894 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -40.225 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -494.154035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.833113 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.848 local terms energy: -137.168422 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -615.622233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.622233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.080997 (E_RNA) where: Base-Base interactions energy: -449.731 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.002 local terms energy: -166.348616 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.683 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.367858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546290 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.002 local terms energy: -164.674964 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -583.263717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131030 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.190104 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.932 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -594.430176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449285 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.000 local terms energy: -163.570920 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -584.377991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591481 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.042 local terms energy: -151.795538 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.757 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.160795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371825 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.003 local terms energy: -159.484525 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -48.922 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -582.307327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500759 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.127338 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.078 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -526.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.420645 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.707 local terms energy: -125.434300 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.282 (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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -537.497714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.042571 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -158.577 Base-Backbone interact. energy: 2.764 local terms energy: -127.270927 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -49.502 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -483.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.420203 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -126.099 Base-Backbone interact. energy: 0.122 local terms energy: -143.783232 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.172268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658535 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.523365 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -607.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209657 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.000 local terms energy: -168.211940 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -596.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422401 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.043 local terms energy: -156.129946 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.014 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322012 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.000 local terms energy: -148.242384 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.514447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882059 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.054644 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -587.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343405 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.002 local terms energy: -157.860034 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.085292 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.041 local terms energy: -150.237098 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.047 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -529.350956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.350956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102317 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -150.647 Base-Backbone interact. energy: 4.127 local terms energy: -140.728653 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -546.654739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.654739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238044 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -161.934 Base-Backbone interact. energy: 0.816 local terms energy: -128.958484 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -48.260 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -459.557627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.557627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469332 (E_RNA) where: Base-Base interactions energy: -355.097 where: short stacking energy: -128.510 Base-Backbone interact. energy: 7.573 local terms energy: -113.945069 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.171243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442239 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.003 local terms energy: -162.176652 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.077 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -603.862384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051052 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.002 local terms energy: -168.453662 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.866664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053326 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.010 local terms energy: -156.263315 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.514 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -595.193078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318594 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.156 local terms energy: -166.903686 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -579.798249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946812 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.257 local terms energy: -160.832141 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.965663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297207 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -149.535083 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.261222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472587 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.002 local terms energy: -155.355322 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.326 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.920579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900574 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.005 local terms energy: -137.958798 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.438 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -518.766180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.277459 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -149.150 Base-Backbone interact. energy: 1.041 local terms energy: -137.809003 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.526 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -476.608275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.049719 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -134.179 Base-Backbone interact. energy: -1.445 local terms energy: -111.264527 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830934 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.271674 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -607.566579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749710 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.000 local terms energy: -159.436445 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -48.920 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991235 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -173.174 Base-Backbone interact. energy: 0.164 local terms energy: -158.246258 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -52.349 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: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.657713 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.006 local terms energy: -160.081665 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.402532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723924 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -162.084 Base-Backbone interact. energy: 1.506 local terms energy: -155.949352 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.890 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.834247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005476 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.001 local terms energy: -147.073634 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.619 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: 266 Temperature: 1.200000 Total energy: -560.485100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.742628 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.016 local terms energy: -140.432438 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -49.401 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -555.554164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.920951 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.000 local terms energy: -151.069181 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.537 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -490.294874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867174 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.633 local terms energy: -125.537356 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -463.393322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.613789 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.477 local terms energy: -117.461585 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996188 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.000 local terms energy: -162.942652 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576970 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.001 local terms energy: -155.084222 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -590.892541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987050 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -153.329443 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.006 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -599.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571549 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.279 local terms energy: -161.374800 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106841 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.002 local terms energy: -161.419837 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -573.947080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552834 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.063 local terms energy: -150.589736 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.194 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -571.994313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325041 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.239 local terms energy: -156.993587 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -554.936581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499611 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -143.973140 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.670 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -511.943502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942342 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -135.259 Base-Backbone interact. energy: 2.314 local terms energy: -137.924103 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -459.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899139 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -128.040 Base-Backbone interact. energy: 4.189 local terms energy: -111.803215 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.846937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063345 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -165.495077 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.680022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284855 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -170.108110 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.369 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.077081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260422 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -165.904624 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.510 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -579.921956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245184 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.007 local terms energy: -145.637288 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.547391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841631 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.022 local terms energy: -160.020603 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.212 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -562.854199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279726 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -158.120 Base-Backbone interact. energy: 2.072 local terms energy: -149.567337 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.613 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -565.233460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459883 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.001 local terms energy: -144.488984 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -558.255843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798512 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.000 local terms energy: -150.626831 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.333 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -475.469917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.388708 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -128.917 Base-Backbone interact. energy: 0.403 local terms energy: -140.527079 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -488.011225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272187 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.849 local terms energy: -120.340801 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -609.179684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386403 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.760069 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -53.024 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964343 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -177.608 Base-Backbone interact. energy: -0.006 local terms energy: -155.464741 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.780509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310112 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.006 local terms energy: -170.150905 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.837065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968539 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.004 local terms energy: -153.796970 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -578.578869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.709012 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.011 local terms energy: -154.216285 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -570.820098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926085 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.004 local terms energy: -149.004035 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.061 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -569.348596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627446 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.005 local terms energy: -145.676937 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.515 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -559.436799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000950 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.314 local terms energy: -144.527581 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -472.641097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.641097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.734175 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -126.931 Base-Backbone interact. energy: 0.612 local terms energy: -118.737111 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -480.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580262 (E_RNA) where: Base-Base interactions energy: -361.515 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.154 local terms energy: -120.911634 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.915442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984670 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.281 local terms energy: -167.310421 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -601.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063594 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.005 local terms energy: -161.503284 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.073 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -588.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920366 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -166.052045 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -597.984851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442534 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.003 local terms energy: -163.844260 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -580.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347953 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.059 local terms energy: -148.705517 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -590.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704195 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.050 local terms energy: -157.665304 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.822 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -546.778536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101542 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.010 local terms energy: -127.451614 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -45.729 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -570.738040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032947 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.003 local terms energy: -149.025920 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.549 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -493.100667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.100667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255526 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -138.677 Base-Backbone interact. energy: 0.806 local terms energy: -127.799797 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -445.501209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.764319 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.070 local terms energy: -121.102063 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352152 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.003 local terms energy: -145.984248 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -605.709254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882478 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.824087 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -604.115454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276448 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.017 local terms energy: -164.648212 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -593.416038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598226 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -157.097470 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.665 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.021142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200538 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.002 local terms energy: -148.010201 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -583.339174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589203 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.048 local terms energy: -151.813721 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.002 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138177 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.287 local terms energy: -149.236149 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.165 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -557.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.338214 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.004 local terms energy: -135.288036 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.310 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -504.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705713 (E_RNA) where: Base-Base interactions energy: -366.830 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.602 local terms energy: -139.925347 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -430.625952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.625952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.312092 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -123.094 Base-Backbone interact. energy: 1.888 local terms energy: -103.533708 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -599.868957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011098 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.021 local terms energy: -157.965544 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.250 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -602.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384526 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.002 local terms energy: -158.122317 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -598.146205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327150 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.244 local terms energy: -159.352014 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279815 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -156.530861 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.454053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548449 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.000 local terms energy: -155.084759 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -578.595467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809937 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.289 local terms energy: -148.236921 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.291 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -569.713482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356533 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.649622 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.562 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -542.396590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658788 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.636 local terms energy: -129.120610 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.458 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -503.012398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065259 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.739 local terms energy: -119.409221 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -456.536736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.536736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003414 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -123.888 Base-Backbone interact. energy: 0.078 local terms energy: -119.409547 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -604.085053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403208 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.003 local terms energy: -155.120542 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -598.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675597 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.003 local terms energy: -159.665048 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -600.823213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182408 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.462422 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.731289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356111 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.281 local terms energy: -148.177716 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -585.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225774 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -157.835360 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.039 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -588.815299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049024 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -150.864655 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -570.712115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088903 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.003 local terms energy: -148.465358 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -506.642303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693465 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.052 local terms energy: -120.777146 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -539.775193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.775193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061536 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -160.069 Base-Backbone interact. energy: 0.052 local terms energy: -121.972492 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -478.026429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.556692 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.521 local terms energy: -121.999927 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 3.530 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.259867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533936 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.279 local terms energy: -166.888889 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -50.542 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -601.014294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253396 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.006 local terms energy: -164.754400 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.158346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416108 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -162.485906 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.572 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.896184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425800 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.004 local terms energy: -159.787425 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.440 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.785921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.785921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291974 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.023 local terms energy: -159.147165 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.804 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.080240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.254128 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.344348 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -577.932398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048231 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -151.949993 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.766 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -515.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.360982 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -139.303 Base-Backbone interact. energy: 0.048 local terms energy: -133.126192 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -546.722604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106835 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.001 local terms energy: -147.531267 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -476.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.897531 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -125.910 Base-Backbone interact. energy: 1.178 local terms energy: -132.766046 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795873 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.042 local terms energy: -167.364184 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -615.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.894514 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -171.979840 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -591.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042329 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.045 local terms energy: -162.943426 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.176 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117247 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.071 local terms energy: -154.567775 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.023756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114602 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.123 local terms energy: -149.080469 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955304 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.005 local terms energy: -156.202528 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -564.925026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563500 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.576 local terms energy: -142.339074 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.676 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: 275 Temperature: 1.250000 Total energy: -560.944825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.944825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255596 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.003 local terms energy: -149.592085 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -493.194597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.620279 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -130.676 Base-Backbone interact. energy: 0.090 local terms energy: -131.569903 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -481.108988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050687 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -139.817 Base-Backbone interact. energy: 2.214 local terms energy: -126.212401 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.557189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911168 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.177 local terms energy: -171.006961 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -52.508 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -605.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442424 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.004 local terms energy: -169.780139 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -51.418 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.622652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810746 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.010 local terms energy: -156.327498 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -594.535880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552559 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.523246 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -604.487710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627451 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -161.137462 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.972 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.609491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197129 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.007 local terms energy: -151.932255 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.871 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -569.718894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243677 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.003 local terms energy: -149.857147 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -543.479011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997789 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.004 local terms energy: -145.278836 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -45.178 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -484.429194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.144114 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.031 local terms energy: -125.309386 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -484.091510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.234951 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.814 local terms energy: -122.794827 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.150829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340667 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.416 local terms energy: -163.773242 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.110466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308798 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.004 local terms energy: -160.637721 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.579 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.781487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.918372 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.002 local terms energy: -157.622167 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -597.174656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340117 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.265181 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.247 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -585.932916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346005 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.002 local terms energy: -154.770517 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.019 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -578.381403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598070 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -145.712171 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -582.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759317 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.041 local terms energy: -163.205074 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.617 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -556.116137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443098 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.125 local terms energy: -145.173362 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -50.009 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -505.360540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.360540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.002770 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.399 local terms energy: -135.516302 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -493.109049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.777990 (E_RNA) where: Base-Base interactions energy: -368.880 where: short stacking energy: -128.686 Base-Backbone interact. energy: 0.614 local terms energy: -125.512319 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -41.359 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.572675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779269 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.002 local terms energy: -169.450530 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.083 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -607.319697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641008 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.953549 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -598.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369240 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.010 local terms energy: -163.664809 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.219 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -588.323704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596481 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.003 local terms energy: -158.020065 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.092041 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.001 local terms energy: -164.625633 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.078682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733227 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.124 local terms energy: -149.171485 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.274 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -574.301415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337693 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.003 local terms energy: -153.027239 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -558.535177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846710 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.005 local terms energy: -152.629175 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.441 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -501.835388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.081933 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -147.125 Base-Backbone interact. energy: -1.431 local terms energy: -101.392112 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.924602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.924602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871869 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -128.080 Base-Backbone interact. energy: 0.866 local terms energy: -127.973582 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.729089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846477 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -167.296405 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.241913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500557 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.940319 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.579109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755187 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.003 local terms energy: -155.698106 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.223159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589779 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.014 local terms energy: -145.000377 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -588.167762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411768 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -160.095318 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -587.836802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089522 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.006 local terms energy: -159.545506 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.514439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764065 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.002 local terms energy: -144.303076 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -561.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663824 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.139 local terms energy: -147.322473 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.607 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -499.000130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.638824 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.171 local terms energy: -120.272940 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -502.059338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.059338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165492 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.256 local terms energy: -116.003000 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -607.618919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783930 (E_RNA) where: Base-Base interactions energy: -457.049 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.005 local terms energy: -150.729178 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.491 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -603.734705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.965916 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.304378 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -599.195481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295494 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.000 local terms energy: -163.029612 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.150264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235000 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.005 local terms energy: -155.724567 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -580.515969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937849 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.125 local terms energy: -154.298607 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.749 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.975821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056841 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.158 local terms energy: -155.456549 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -561.813224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201420 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.002 local terms energy: -143.422875 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.540 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -548.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.453779 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.587 local terms energy: -145.838932 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.767798 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.360 local terms energy: -128.551906 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -37.958 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -483.596151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.596151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028130 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.534 local terms energy: -119.204860 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -618.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.002716 (E_RNA) where: Base-Base interactions energy: -450.786 where: short stacking energy: -177.868 Base-Backbone interact. energy: -0.003 local terms energy: -168.213469 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.810 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: 281 Temperature: 0.950000 Total energy: -601.296603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813626 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.000 local terms energy: -164.104619 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -602.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828014 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.004 local terms energy: -165.633234 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -587.956955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575484 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.001 local terms energy: -156.457407 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.994733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538008 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -153.313607 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -590.582996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938575 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.007 local terms energy: -154.716920 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -575.890770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219585 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.002 local terms energy: -149.613354 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -566.718011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014615 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.104 local terms energy: -145.089540 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -485.287936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.182227 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -130.623 Base-Backbone interact. energy: 8.766 local terms energy: -123.256166 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -476.705985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.705985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.847641 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.169 local terms energy: -129.112785 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -615.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.024527 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.004 local terms energy: -177.179226 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -48.601 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813572 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.001 local terms energy: -174.623431 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -599.306229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637111 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.813182 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.037 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.479492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659398 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -150.882117 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -51.563 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -605.582467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749906 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.148 local terms energy: -166.104843 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -584.294470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394366 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.000 local terms energy: -153.114732 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914099 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.015 local terms energy: -148.748939 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -45.737 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -543.124650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613530 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.164 local terms energy: -142.636118 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.521 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -487.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.811897 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.500 local terms energy: -120.594625 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -489.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183127 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -117.046 Base-Backbone interact. energy: 0.711 local terms energy: -135.016250 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -40.889 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.053346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105007 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -159.190934 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.297140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640015 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -165.628679 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -52.714 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: 283 Temperature: 1.000000 Total energy: -598.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304285 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.937080 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.567982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621343 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.003 local terms energy: -152.951695 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -584.811578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936903 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.123 local terms energy: -148.504960 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -571.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514116 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -149.091363 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -565.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094673 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.005 local terms energy: -144.092178 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -49.942 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -558.076414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.076414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507193 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -158.414 Base-Backbone interact. energy: 0.608 local terms energy: -133.087830 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.431 (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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -513.083958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.083958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426555 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -149.047 Base-Backbone interact. energy: 2.289 local terms energy: -130.538439 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -507.480355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088955 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.866 local terms energy: -128.024959 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.147952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317591 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.001 local terms energy: -164.157811 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677726 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.795179 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -603.400240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.400240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836399 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.347 local terms energy: -171.591312 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -586.494189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765184 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.004 local terms energy: -154.921277 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.848 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -578.391724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897048 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.042 local terms energy: -146.266573 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.547 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -569.668935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188727 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.003 local terms energy: -147.059957 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.557272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842554 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.007 local terms energy: -148.155189 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -568.447746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473726 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.008 local terms energy: -141.889453 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -505.944682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043416 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.509 local terms energy: -142.627067 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -504.851771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.726697 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.000 local terms energy: -122.682407 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -41.252 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.606051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.606051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724578 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -163.516614 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645488 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.479 local terms energy: -165.560850 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -602.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585874 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.221411 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.977795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168029 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.002 local terms energy: -150.451015 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.278 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767820 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.004 local terms energy: -154.849071 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -559.072640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310170 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.003 local terms energy: -141.255501 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -45.239 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -560.069716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460220 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.004 local terms energy: -140.634372 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.564 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -515.529287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327842 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -144.981 Base-Backbone interact. energy: 0.494 local terms energy: -128.743897 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -562.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608718 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.007 local terms energy: -146.863057 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.669 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -513.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701022 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -143.358 Base-Backbone interact. energy: 1.259 local terms energy: -125.758441 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.166 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.878833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096123 (E_RNA) where: Base-Base interactions energy: -451.265 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.005 local terms energy: -163.745807 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.172907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612727 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.000 local terms energy: -166.645353 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -605.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761270 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.000 local terms energy: -165.342350 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.828 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -595.990489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190531 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.008 local terms energy: -164.984963 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.455038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621895 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.452 local terms energy: -151.005411 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.167 (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: 286 Temperature: 1.150000 Total energy: -557.927406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250914 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.010 local terms energy: -150.869176 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -48.420 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -562.490407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106259 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.001 local terms energy: -141.853577 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -512.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.674082 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.342 local terms energy: -123.745419 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -548.465491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698874 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.001 local terms energy: -142.947770 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -506.805842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970030 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -139.938 Base-Backbone interact. energy: 0.485 local terms energy: -126.887813 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.445501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659157 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.007 local terms energy: -174.617431 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.080566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336976 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.005 local terms energy: -166.364914 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -593.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070507 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.241 local terms energy: -158.348532 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -587.521791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784194 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.172 local terms energy: -153.932593 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.733738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975469 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.004 local terms energy: -151.490854 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -572.916369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128356 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.003 local terms energy: -152.711789 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -560.124404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239826 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -151.305 Base-Backbone interact. energy: 0.715 local terms energy: -147.719237 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.395 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: 287 Temperature: 1.250000 Total energy: -554.415859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647426 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -158.600 Base-Backbone interact. energy: 5.405 local terms energy: -143.290973 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -493.199527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.199527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267505 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.729 local terms energy: -135.189843 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 3.068 (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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -494.299863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086523 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.020 local terms energy: -122.807282 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -34.776 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.592172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.592172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784834 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.001 local terms energy: -166.413763 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -595.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144557 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.000 local terms energy: -163.223402 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -592.928597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163516 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.003 local terms energy: -157.109512 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -575.951908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103858 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.684457 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -582.737449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237371 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -155.338630 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -581.206159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571175 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -164.972 Base-Backbone interact. energy: 0.616 local terms energy: -161.232604 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -567.163385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291841 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.011 local terms energy: -147.053790 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.897 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -555.470691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.668267 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.006 local terms energy: -136.769381 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -503.468314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289447 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -134.079 Base-Backbone interact. energy: 1.205 local terms energy: -127.655834 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -491.195260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750320 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -137.724 Base-Backbone interact. energy: 0.745 local terms energy: -119.469324 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.677 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.972541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.114036 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.000 local terms energy: -169.780063 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283120 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.001 local terms energy: -165.108814 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.865 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -601.498809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925952 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.002 local terms energy: -162.352483 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.693210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979744 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.004 local terms energy: -163.208031 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.743 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -596.283257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607384 (E_RNA) where: Base-Base interactions energy: -434.239 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.157 local terms energy: -162.211936 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -566.760825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912155 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.001 local terms energy: -141.382257 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.353989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660172 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.010 local terms energy: -151.153825 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.112 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -556.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169601 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.014 local terms energy: -138.469263 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -502.359579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.359579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076595 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -140.215 Base-Backbone interact. energy: 3.281 local terms energy: -130.985624 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -40.115 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -483.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.494852 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.074 local terms energy: -121.644762 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.179012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224275 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.000 local terms energy: -164.460431 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.913 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.269391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372968 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -167.376264 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.282678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472010 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.123 local terms energy: -160.669317 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629841 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.003 local terms energy: -165.724971 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -585.379669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530030 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.008 local terms energy: -155.020963 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413233 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -145.412506 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.089 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -557.427098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022547 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.027 local terms energy: -141.444242 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.485 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -561.679842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827687 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.002 local terms energy: -148.787272 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -486.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290998 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.009 local terms energy: -119.153434 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -498.638052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.638052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.055118 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.130 local terms energy: -129.492066 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.974885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.054370 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -168.064820 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.123790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343238 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -165.682178 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -602.111339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343479 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -166.728 Base-Backbone interact. energy: 2.042 local terms energy: -168.841530 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -594.030180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180864 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.000 local terms energy: -158.714095 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -583.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637193 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -150.374194 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.029 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.689741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990418 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.005 local terms energy: -143.852345 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -578.659890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998282 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.013 local terms energy: -149.630715 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.572 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -560.354029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969070 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.157 local terms energy: -136.127693 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -491.289121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.289121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690604 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.004 local terms energy: -130.130357 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -512.553026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080778 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.111 local terms energy: -119.555134 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.544 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.988385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087871 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.046 local terms energy: -164.021229 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.377 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.516042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646427 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.013 local terms energy: -166.001344 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.774 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -600.305583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643433 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.003 local terms energy: -166.555071 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824982 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.156 local terms energy: -156.921416 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.648797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983651 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.004 local terms energy: -143.359541 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -49.330 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: 292 Temperature: 1.150000 Total energy: -576.791207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942330 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.001 local terms energy: -146.798231 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.808738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060549 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.003 local terms energy: -137.408117 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -571.750958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363711 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.348644 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -503.078411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.078411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268733 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.268 local terms energy: -122.424536 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -492.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900066 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.013 local terms energy: -128.411106 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.440453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563800 (E_RNA) where: Base-Base interactions energy: -454.654 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.907776 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.915 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558434 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.162 local terms energy: -166.667575 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.934 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.552908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721241 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -166.928 Base-Backbone interact. energy: 0.740 local terms energy: -159.838675 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.423454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720286 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.239 local terms energy: -155.222170 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295490 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.741266 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -49.794 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -574.212613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331219 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.015 local terms energy: -147.130359 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -570.479444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698004 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.204 local terms energy: -156.058547 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.416669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755690 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.002 local terms energy: -151.077715 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -496.898948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834934 (E_RNA) where: Base-Base interactions energy: -377.495 where: short stacking energy: -132.798 Base-Backbone interact. energy: 8.080 local terms energy: -129.420643 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -486.065336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.237795 (E_RNA) where: Base-Base interactions energy: -355.825 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.054 local terms energy: -131.358937 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -35.363 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178191 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.006 local terms energy: -162.671223 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -603.846054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243303 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.002 local terms energy: -162.712325 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -591.735472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951098 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.109190 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.111712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187722 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.406 local terms energy: -151.529415 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -583.699953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989676 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.014 local terms energy: -149.377173 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -49.340 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.047098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263489 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.005 local terms energy: -150.737230 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -568.024238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476456 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.123 local terms energy: -150.959088 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -46.506 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -566.826413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.037912 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.005 local terms energy: -151.549013 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -496.958243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.921609 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.361 local terms energy: -130.127264 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -484.194609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126297 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.088 local terms energy: -122.150354 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -39.169 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -609.320015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.320015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.039470 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.002 local terms energy: -166.755965 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.247316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686785 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.000 local terms energy: -166.415572 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.147 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.287658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463904 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.005 local terms energy: -152.752162 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.644237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039983 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -153.933387 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.481 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -598.235164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458357 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.004 local terms energy: -159.606276 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -578.133815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272651 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -154.087941 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -571.957707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324397 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.422 local terms energy: -153.830064 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.003 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: 295 Temperature: 1.250000 Total energy: -570.056832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417928 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -159.413 Base-Backbone interact. energy: 0.565 local terms energy: -151.727658 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -498.071156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.071156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972501 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -134.775 Base-Backbone interact. energy: 0.029 local terms energy: -130.847568 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -489.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708395 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -130.824 Base-Backbone interact. energy: 0.657 local terms energy: -132.746109 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.165478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458096 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.002 local terms energy: -168.429800 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.740 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -595.834705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.834705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261537 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -164.879169 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.942 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801439 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -156.026791 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -52.394 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.130775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437734 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.003 local terms energy: -156.291496 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.129157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404410 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.003 local terms energy: -158.428868 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -53.244 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -571.020307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415908 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.028 local terms energy: -145.908037 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467042 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.004 local terms energy: -145.093601 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.724683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065401 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.011 local terms energy: -142.039594 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -498.276670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432246 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.338 local terms energy: -122.698731 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -500.866778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021904 (E_RNA) where: Base-Base interactions energy: -361.335 where: short stacking energy: -131.212 Base-Backbone interact. energy: 0.092 local terms energy: -143.779460 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.084751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324372 (E_RNA) where: Base-Base interactions energy: -454.672 where: short stacking energy: -176.462 Base-Backbone interact. energy: -0.000 local terms energy: -151.739593 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -596.558900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901421 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.156 local terms energy: -162.036092 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.030973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070347 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.000 local terms energy: -158.197489 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -586.018481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407944 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.200402 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.182 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: 297 Temperature: 1.100000 Total energy: -591.049674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.307831 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.001 local terms energy: -152.452571 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -571.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750707 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.003 local terms energy: -150.954939 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -567.711892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951103 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.010 local terms energy: -147.151807 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -564.144389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338747 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -141.666120 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -504.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.649243 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -144.896 Base-Backbone interact. energy: 1.893 local terms energy: -126.300414 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.054 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301313 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -131.239 Base-Backbone interact. energy: 2.378 local terms energy: -119.386752 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -606.946324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.946324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498340 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.009 local terms energy: -165.638069 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -594.023524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451475 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.125 local terms energy: -157.625467 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.345733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524272 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.218 local terms energy: -159.287047 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.359 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -587.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348244 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.002 local terms energy: -167.839508 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -587.020430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507837 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.487 local terms energy: -154.321012 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -579.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581588 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.002865 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -574.700382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.700382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992322 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.013 local terms energy: -155.426165 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -566.246849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468319 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.001 local terms energy: -151.255809 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.356 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -499.575452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.575452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.097183 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -134.799 Base-Backbone interact. energy: 0.026 local terms energy: -132.349053 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.522 (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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -481.179770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.179770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053937 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.048 local terms energy: -127.397282 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.289801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.289801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.429564 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -167.733309 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -597.485060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736084 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.241 local terms energy: -158.308086 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -576.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735479 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.044 local terms energy: -151.431218 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -47.682 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: 299 Temperature: 1.050000 Total energy: -589.311610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615402 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.001 local terms energy: -160.155260 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.740718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295360 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.005 local terms energy: -151.941262 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -583.328129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464472 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.003 local terms energy: -150.901612 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -568.508654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796359 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -141.512242 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -567.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826468 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.004 local terms energy: -151.031491 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.624 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -509.088216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715665 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -139.262 Base-Backbone interact. energy: 3.155 local terms energy: -142.968321 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -507.451910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.465513 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.007 local terms energy: -123.859820 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.761191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931010 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -168.325024 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.170 (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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -597.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015573 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.007 local terms energy: -149.860499 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -595.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361318 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.420091 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -577.334364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471347 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -141.587893 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.680 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.006883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427174 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -163.149606 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.152149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352180 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.000 local terms energy: -158.568006 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274973 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -140.469482 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -572.605200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002326 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.043 local terms energy: -149.353561 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -516.911947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.911947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.388122 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.004 local terms energy: -132.217937 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -37.530 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -484.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.748885 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -135.057 Base-Backbone interact. energy: 0.417 local terms energy: -118.072935 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335467 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.240 local terms energy: -169.110351 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567614 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.227548 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -594.915711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589868 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.314 local terms energy: -167.435497 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -581.096767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413707 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -155.507353 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.647 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -564.943716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297460 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.002 local terms energy: -151.083979 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -47.451 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.317026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910772 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -151.238923 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -580.603359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865788 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -152.611262 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -563.006529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064595 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.002 local terms energy: -155.149113 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -47.351 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -511.994477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148121 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.009 local terms energy: -127.779996 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -42.951 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -503.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.075501 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -137.724 Base-Backbone interact. energy: 2.430 local terms energy: -130.881880 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.437 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -616.572142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805748 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.004 local terms energy: -169.825340 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -590.242177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440446 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.125 local terms energy: -147.936277 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -47.270 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -599.781050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.781050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137728 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.157 local terms energy: -155.924116 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.922 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.377346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527657 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.171 local terms energy: -149.858634 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.284 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.326744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488987 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.005 local terms energy: -156.510451 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.038743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520793 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.003 local terms energy: -144.889948 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -46.941 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.252565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808260 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.042 local terms energy: -148.405425 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -571.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548115 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.145 local terms energy: -151.299803 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -52.071 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -486.972625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.972625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604984 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.035 local terms energy: -134.399079 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -500.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771305 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -147.574 Base-Backbone interact. energy: 2.442 local terms energy: -115.746327 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -613.003662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352594 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.004 local terms energy: -168.836351 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.611034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796888 (E_RNA) where: Base-Base interactions energy: -453.550 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.002 local terms energy: -156.244740 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -53.652 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -593.044575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306982 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.001 local terms energy: -159.934592 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -49.398 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -596.361128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671992 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.294 local terms energy: -158.801628 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -52.481 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.202814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576033 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.000 local terms energy: -151.852395 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.923 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.296807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580006 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.008 local terms energy: -158.043546 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -580.090200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433719 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.002 local terms energy: -154.614063 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.845 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.436995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.742227 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.029 local terms energy: -134.795646 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -48.696 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: 303 Temperature: 1.300000 Total energy: -494.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.276120 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.324 local terms energy: -127.120639 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -489.825030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.825030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.459514 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -124.542 Base-Backbone interact. energy: 0.768 local terms energy: -132.108360 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.882459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907356 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -176.816 Base-Backbone interact. energy: -0.000 local terms energy: -162.831566 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.101796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261066 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.002 local terms energy: -157.774120 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -597.977820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115020 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.157 local terms energy: -153.779657 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.286775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443478 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.002 local terms energy: -156.100311 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.430 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -592.016066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293892 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -156.518382 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -572.005250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350037 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.487 local terms energy: -146.126442 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -570.489924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.489924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073611 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -152.807647 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -549.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059355 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.001 local terms energy: -139.655218 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -482.817837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.818578 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.058 local terms energy: -123.742626 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -495.261071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442447 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.711 local terms energy: -131.578532 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -604.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362710 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.003 local terms energy: -165.949148 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.010 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -611.306842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.306842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.469858 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.002 local terms energy: -167.834606 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.101363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.101363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451521 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.000 local terms energy: -156.904098 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -578.908481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282254 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.501 local terms energy: -150.913192 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.722 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -588.332055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520888 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.518350 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.836 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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.738151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067845 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.004 local terms energy: -156.474516 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.718 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -559.199635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921391 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.002 local terms energy: -147.734196 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -551.167513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338548 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.023 local terms energy: -134.735445 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -480.103224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.426246 (E_RNA) where: Base-Base interactions energy: -344.132 where: short stacking energy: -131.020 Base-Backbone interact. energy: -0.198 local terms energy: -141.096610 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -490.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.667298 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -137.991 Base-Backbone interact. energy: 0.224 local terms energy: -130.990379 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -605.646769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759608 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.951356 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -598.577600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782842 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.004 local terms energy: -167.057124 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -598.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009103 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.001 local terms energy: -156.478709 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -580.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402431 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -156.245772 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.541856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866937 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.026 local terms energy: -162.498214 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -50.903 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -579.710391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037554 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.011 local terms energy: -151.695066 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.677 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -564.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252389 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.681 local terms energy: -138.047023 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -563.057422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.057422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358506 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.005 local terms energy: -133.874247 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -48.992 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -497.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.936659 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.143 local terms energy: -117.045439 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -8.878 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -471.577143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927711 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.204 local terms energy: -113.692702 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.689062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165017 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -176.793 Base-Backbone interact. energy: -0.001 local terms energy: -158.038778 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.388201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728329 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -165.376641 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.100 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.715596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873073 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.000 local terms energy: -153.658136 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382671 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -146.813754 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -50.220 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -589.409768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456966 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.001 local terms energy: -148.940404 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -579.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735068 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.225 local terms energy: -151.839815 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -576.578590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.873473 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.000 local terms energy: -148.684664 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -565.333047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735860 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.003 local terms energy: -147.317873 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -489.002767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715881 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.181 local terms energy: -117.560859 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -483.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.835081 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.599 local terms energy: -134.998366 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 10.139 (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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.907440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027895 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.001 local terms energy: -168.660279 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.394545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467658 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.000 local terms energy: -156.854654 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.622 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825057 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.005 local terms energy: -160.697250 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.483 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -588.929679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259802 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.004 local terms energy: -156.679007 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.160879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488033 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.280 local terms energy: -156.334189 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.570 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -588.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155782 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.000 local terms energy: -154.828673 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -563.956472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730931 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -164.610 Base-Backbone interact. energy: 0.595 local terms energy: -143.575150 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -568.343564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606452 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.375 local terms energy: -145.862695 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -490.104466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539480 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.083 local terms energy: -145.742465 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -463.499141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.499141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936612 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.598 local terms energy: -114.049753 where: bonds (distance) C4'-P energy: -5.072 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -600.724495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955704 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.821831 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -589.502469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650434 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.176 local terms energy: -154.998721 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.358909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.358909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674074 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.002 local terms energy: -160.549316 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.745 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366231 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.158 local terms energy: -166.254239 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -579.287369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734926 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.002 local terms energy: -150.035581 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.802227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971586 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.002 local terms energy: -148.640553 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.740763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545389 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.003 local terms energy: -156.352595 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.786 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -558.734899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237699 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.049 local terms energy: -140.427615 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -474.185662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370928 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.093 local terms energy: -131.388614 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -480.543275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578840 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -133.411 Base-Backbone interact. energy: 0.665 local terms energy: -125.408012 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.807718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.047881 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.803299 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726156 (E_RNA) where: Base-Base interactions energy: -447.951 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.116077 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.561384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852590 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.158 local terms energy: -152.835317 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -599.448462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570386 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.013774 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -583.724675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940232 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.002 local terms energy: -147.524581 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -573.955924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719509 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.186303 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.629613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978021 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.003 local terms energy: -143.396611 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -48.578 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -571.370782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502727 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.575 local terms energy: -143.511435 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -500.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.522509 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.350 local terms energy: -115.998324 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -495.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283258 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.192 local terms energy: -131.259575 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -596.151104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489524 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.001 local terms energy: -154.058952 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.038165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308124 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -170.652 Base-Backbone interact. energy: 2.597 local terms energy: -162.049338 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -590.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097007 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.008 local terms energy: -156.756005 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.765332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421382 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.014 local terms energy: -159.643508 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.332 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673491 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.367 local terms energy: -152.252140 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.716 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.751922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140932 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.123 local terms energy: -153.191320 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.378 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.296554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.296554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356175 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.001 local terms energy: -143.371251 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -555.733122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902278 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.004 local terms energy: -150.790389 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.327 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -496.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351885 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -135.291 Base-Backbone interact. energy: 1.107 local terms energy: -130.963356 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.120 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -436.262520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.262520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964320 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.094 local terms energy: -111.051297 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 9.702 (S_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: 312 Temperature: 0.900000 Total energy: -610.030622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264378 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.075 local terms energy: -166.750968 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.697 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.778229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301056 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.008 local terms energy: -165.413934 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.040 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -607.724086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873686 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.122 local terms energy: -162.448366 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -593.900154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951620 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.123 local terms energy: -166.806785 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -590.238269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596442 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.633 local terms energy: -151.773384 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.530937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865577 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.280 local terms energy: -155.449009 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.024 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -561.042409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326116 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.005 local terms energy: -146.672174 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -565.125117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394776 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.003 local terms energy: -143.017497 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.481 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -510.313171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.839822 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -132.256 Base-Backbone interact. energy: 1.184 local terms energy: -147.737517 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.911 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -464.417473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.417473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429114 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.144 local terms energy: -109.929632 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.232147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436132 (E_RNA) where: Base-Base interactions energy: -443.944 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.000 local terms energy: -167.491886 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -52.848 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.070914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320420 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.002 local terms energy: -161.269575 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.493 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -589.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622834 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.022 local terms energy: -154.378819 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.313 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -590.686006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827025 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.006 local terms energy: -163.410514 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.560971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884947 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.001 local terms energy: -167.841543 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.077901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343010 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.299 local terms energy: -153.389347 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -569.821058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323348 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -161.188 Base-Backbone interact. energy: 0.333 local terms energy: -156.114852 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -560.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372188 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.005 local terms energy: -148.050245 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -519.453735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368692 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.889 local terms energy: -130.106968 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -475.096556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.096556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461431 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -125.812 Base-Backbone interact. energy: -0.079 local terms energy: -121.039689 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.810942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.862445 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.000 local terms energy: -166.958899 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.109333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413913 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.002 local terms energy: -157.436538 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -596.789538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231839 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.217631 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.022 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -596.607821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752376 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.126 local terms energy: -155.555256 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.251 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: 314 Temperature: 1.100000 Total energy: -583.729721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167736 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -154.078371 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -573.972120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202892 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.043 local terms energy: -146.778244 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.191 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -553.927764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395641 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.010 local terms energy: -135.996772 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -564.724884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.762425 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.100 local terms energy: -146.875080 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.277235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.277235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303098 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -139.514 Base-Backbone interact. energy: 1.968 local terms energy: -126.342559 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -485.714415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.714415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882245 (E_RNA) where: Base-Base interactions energy: -350.189 where: short stacking energy: -127.642 Base-Backbone interact. energy: 0.045 local terms energy: -138.738970 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.915413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147483 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.000 local terms energy: -168.410784 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.922509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257173 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.000 local terms energy: -172.187034 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -597.454059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869761 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.004 local terms energy: -171.207350 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.325412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615603 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.002 local terms energy: -153.076471 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -48.579 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.483434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848631 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.018 local terms energy: -167.138256 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -573.566452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694501 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.076 local terms energy: -145.116289 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -561.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309299 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.003 local terms energy: -131.588062 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -570.945607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205143 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.000 local terms energy: -151.020965 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.622 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -491.665022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.641431 (E_RNA) where: Base-Base interactions energy: -362.332 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.139 local terms energy: -130.170022 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -35.753 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -487.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507395 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -136.951 Base-Backbone interact. energy: 2.936 local terms energy: -130.363732 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.477910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051195 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -171.230091 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.397 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638384 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.001 local terms energy: -167.551626 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -599.710468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835046 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.281 local terms energy: -157.700434 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.798166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978593 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.003 local terms energy: -159.606214 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -581.058969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421713 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.043 local terms energy: -152.140681 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.611 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -577.131637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307735 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.018 local terms energy: -162.995398 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.054 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -566.461997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092503 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.000 local terms energy: -145.521330 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -52.291 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -563.501204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832829 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.177 local terms energy: -145.779203 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.815 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -501.058041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922621 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.132 local terms energy: -130.696278 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -500.056556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465814 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -137.382 Base-Backbone interact. energy: 0.051 local terms energy: -133.372940 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.611306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954450 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.239 local terms energy: -168.390549 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.825 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.572492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.959635 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.000 local terms energy: -162.700533 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.972349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.972349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177116 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.004 local terms energy: -153.566582 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.370 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: 317 Temperature: 1.050000 Total energy: -584.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935917 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.062 local terms energy: -156.108912 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -574.015890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329563 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.003 local terms energy: -145.046681 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662585 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.002 local terms energy: -155.741145 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -567.429672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180016 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.000 local terms energy: -154.971925 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.507 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -542.069051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092445 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.727 local terms energy: -134.421175 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -41.687 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -483.180988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.147964 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.446 local terms energy: -132.195503 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -513.723712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600044 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -148.517 Base-Backbone interact. energy: 8.846 local terms energy: -137.167588 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -615.524570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841039 (E_RNA) where: Base-Base interactions energy: -449.560 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.003 local terms energy: -166.277899 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.867 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -614.701886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.701886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.098010 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.042 local terms energy: -172.168274 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.743 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -601.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613695 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.000 local terms energy: -157.356835 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -589.956377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204096 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.280 local terms energy: -156.766876 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -588.263070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557035 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.009 local terms energy: -158.188718 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -52.059 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -583.126508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557550 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -149.207722 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.165 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -566.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143764 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.010 local terms energy: -140.529305 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.658 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.621956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857949 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -141.991301 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.699 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -513.028920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.579423 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.358 local terms energy: -137.737680 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -461.408995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.936016 (E_RNA) where: Base-Base interactions energy: -349.728 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.149 local terms energy: -119.059916 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.644571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777422 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.000 local terms energy: -169.446755 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -610.462429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579047 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.080 local terms energy: -163.694338 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942786 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -168.669007 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.155 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.686156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994160 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.008 local terms energy: -152.770151 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.838 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: 319 Temperature: 1.100000 Total energy: -588.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684118 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -154.283817 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.910 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -566.914129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406949 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.026 local terms energy: -149.363326 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -570.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696408 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.592 local terms energy: -152.863617 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -49.102 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: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -558.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176648 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.004 local terms energy: -139.049192 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -48.931 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845771 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -132.932 Base-Backbone interact. energy: -2.027 local terms energy: -141.992878 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -449.318394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.318394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.019796 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.006 local terms energy: -119.669609 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -612.268735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.502029 (E_RNA) where: Base-Base interactions energy: -450.908 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.293 local terms energy: -161.301279 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -609.206908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414627 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.002 local terms energy: -167.778291 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.214 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -587.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989893 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.365 local terms energy: -151.335512 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -583.133250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362820 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.042 local terms energy: -144.273213 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.336 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: 320 Temperature: 1.100000 Total energy: -572.205255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332636 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.037 local terms energy: -143.190417 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -587.519155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887532 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -160.271343 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -576.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724687 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.002 local terms energy: -152.485069 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -566.800726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425547 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.231 local terms energy: -142.285656 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -47.393 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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -486.362613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.362613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.926049 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.075 local terms energy: -121.447999 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -485.687722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.687722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.457847 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -133.933 Base-Backbone interact. energy: -1.342 local terms energy: -117.868668 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -616.959292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.959292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.104582 (E_RNA) where: Base-Base interactions energy: -451.686 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.000 local terms energy: -165.417870 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -598.829058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030768 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.002 local terms energy: -171.929782 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.474 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -603.949836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075776 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.032051 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905313 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.671571 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -584.286639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647127 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.003 local terms energy: -157.004071 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -569.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516467 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -152.360482 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.565857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039560 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.013 local terms energy: -151.400375 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -481.788455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.788455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737295 (E_RNA) where: Base-Base interactions energy: -351.970 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.015 local terms energy: -131.280391 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.251871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728849 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.050 local terms energy: -130.815334 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -49.877 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -482.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257845 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.531 local terms energy: -116.720658 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -38.558 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -616.654586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.654586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.778602 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.116125 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.896 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: 322 Temperature: 0.950000 Total energy: -602.615312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722362 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.006 local terms energy: -165.031949 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.642090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773559 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.004 local terms energy: -158.628043 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -587.342639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748685 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.003 local terms energy: -160.550644 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.377 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -587.164052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254111 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.002 local terms energy: -159.206799 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -576.209958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492934 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.163 local terms energy: -153.430898 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -567.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807423 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.541339 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.301 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -478.221696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.221696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.999090 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.221 local terms energy: -127.790890 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -490.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.712931 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.850 local terms energy: -130.750378 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.710 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -532.766737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220022 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.788 local terms energy: -125.425765 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.403 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050055 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.005 local terms energy: -166.939623 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.251650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784319 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.003 local terms energy: -162.842484 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.123 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -591.496401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740910 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.001 local terms energy: -156.549847 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -596.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877096 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.029 local terms energy: -155.778901 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -585.882242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327911 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.601723 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -582.818182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913374 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.017 local terms energy: -156.761217 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.397 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: 323 Temperature: 1.200000 Total energy: -563.861677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195457 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.000 local terms energy: -148.401863 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.910 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -483.722479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.722479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107481 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -141.816 Base-Backbone interact. energy: 0.926 local terms energy: -115.074473 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -467.927309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237276 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.132 local terms energy: -127.883669 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -538.053103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.396438 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.000 local terms energy: -136.067227 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.068 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.336537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.578113 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.002 local terms energy: -156.703732 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.873364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977698 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.002 local terms energy: -161.048326 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.789304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943310 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.366045 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.883 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -586.178170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525930 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -146.419354 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -580.700675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780680 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.937224 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877323 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.127892 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.680 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -571.203222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587767 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.002 local terms energy: -157.330567 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -491.468904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.468904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.293535 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.322 local terms energy: -121.907496 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.572 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -531.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849944 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.002 local terms energy: -127.096920 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -44.998 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -461.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916483 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.085 local terms energy: -126.303055 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330025 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.003 local terms energy: -170.926116 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.530 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.019604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056939 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.911350 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -594.056198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151788 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.002 local terms energy: -159.606167 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -588.184386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457289 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.001 local terms energy: -155.955816 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -587.351346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778831 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.600667 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -587.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101484 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.001 local terms energy: -163.538919 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.621412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910898 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.001 local terms energy: -140.382266 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -544.071402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.071402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355660 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -130.022247 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -504.017461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.350503 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -129.597 Base-Backbone interact. energy: 0.379 local terms energy: -131.855830 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -482.008580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547625 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.014 local terms energy: -130.238836 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -608.813889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854263 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.001 local terms energy: -162.654043 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -600.126020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359372 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.001 local terms energy: -160.281979 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -602.885142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311326 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.002 local terms energy: -167.942833 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -577.625651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145197 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.002 local terms energy: -155.769570 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -584.223565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443788 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.008 local terms energy: -145.893392 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -47.914 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -570.052105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.211636 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.002 local terms energy: -154.635088 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.815081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442583 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.129 local terms energy: -146.495984 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.846 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.213190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426337 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.240 local terms energy: -142.632555 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.335 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -514.047802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.469216 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -143.254 Base-Backbone interact. energy: 0.888 local terms energy: -120.249948 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -38.342 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -469.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.379636 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.021 local terms energy: -117.837275 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -606.273792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323080 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.002 local terms energy: -163.203270 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -614.022702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261525 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.000 local terms energy: -173.935047 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -587.234618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435341 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.573439 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.508 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -583.700473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883632 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -152.084695 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.543157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941229 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.004 local terms energy: -159.088468 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.858421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105649 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.307 local terms energy: -151.207498 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -562.015469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210959 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.002 local terms energy: -140.336674 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -564.800243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297771 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -143.997574 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -510.273255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.273255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.124874 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -145.504 Base-Backbone interact. energy: 1.287 local terms energy: -135.772532 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -464.029090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.599937 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.517 local terms energy: -123.654652 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -38.981 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161696 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -172.023583 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -598.881723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.881723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111818 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.002 local terms energy: -165.823566 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279100 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.766122 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.432463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593705 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.238 local terms energy: -157.912005 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175116 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -166.910 Base-Backbone interact. energy: 0.180 local terms energy: -148.110063 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -584.381232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485128 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -152.075281 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -574.069917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522873 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.000 local terms energy: -151.712754 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.230 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -545.606111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096065 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.002 local terms energy: -134.709681 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -479.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.029417 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.061 local terms energy: -116.453493 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -503.787162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.787162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.458219 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -144.245 Base-Backbone interact. energy: 2.502 local terms energy: -125.312980 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.436 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -610.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045537 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.011 local terms energy: -167.173762 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -613.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.950611 (E_RNA) where: Base-Base interactions energy: -447.489 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.041 local terms energy: -166.807056 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.064317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313356 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -166.022453 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -49.470 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: 329 Temperature: 1.050000 Total energy: -591.309310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732848 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.002 local terms energy: -161.225247 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.217 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.177467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.177467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421524 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -150.761272 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -585.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381879 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.506314 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -558.511003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172845 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.240 local terms energy: -145.088075 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.110 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -475.394317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745373 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.212 local terms energy: -118.572062 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.623 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -531.992696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230083 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.588 local terms energy: -123.157086 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -43.698 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -501.800974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.426185 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -149.463 Base-Backbone interact. energy: 1.681 local terms energy: -122.010312 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.162416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.162416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693570 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.239 local terms energy: -163.388750 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.329 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173919 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.005819 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.713435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860111 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.757123 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.886 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -577.928103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675467 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.670712 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.577 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -588.444566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982122 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.588595 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -571.355059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636836 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.007 local terms energy: -142.555708 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.586 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -578.395822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901468 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.077 local terms energy: -152.434848 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.018 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -485.061149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.061149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.721038 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.088 local terms energy: -127.041474 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -556.207902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558580 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.951452 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.597 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -487.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.028573 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -130.562 Base-Backbone interact. energy: 2.397 local terms energy: -136.815706 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 3.804 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -615.351442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.351442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888353 (E_RNA) where: Base-Base interactions energy: -453.688 where: short stacking energy: -178.037 Base-Backbone interact. energy: -0.019 local terms energy: -162.181480 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -607.094492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.126088 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.000 local terms energy: -163.847425 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -613.115397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480294 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.003 local terms energy: -168.324613 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -574.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467820 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.004 local terms energy: -146.360191 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.347404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514061 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.006 local terms energy: -162.177709 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296785 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.718666 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.682655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118057 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.042 local terms energy: -148.875290 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.683 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -544.040053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287683 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.007 local terms energy: -134.695288 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -490.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693179 (E_RNA) where: Base-Base interactions energy: -367.829 where: short stacking energy: -134.702 Base-Backbone interact. energy: 0.391 local terms energy: -125.255404 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -467.539722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.448405 (E_RNA) where: Base-Base interactions energy: -355.965 where: short stacking energy: -138.676 Base-Backbone interact. energy: -1.102 local terms energy: -113.381561 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.260674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507262 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.043 local terms energy: -166.122278 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.939819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209644 (E_RNA) where: Base-Base interactions energy: -452.119 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.007 local terms energy: -157.479830 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -582.282515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520634 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.492 local terms energy: -154.629457 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -593.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.860095 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.280 local terms energy: -158.251549 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -590.251282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399142 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.002 local terms energy: -151.446935 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.421551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587540 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.133 local terms energy: -159.345722 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.532 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -565.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309125 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -137.966191 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -559.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006826 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.002 local terms energy: -149.029450 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.287 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -486.445654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005682 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -123.159 Base-Backbone interact. energy: 0.156 local terms energy: -137.537732 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -471.491781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471917 (E_RNA) where: Base-Base interactions energy: -344.828 where: short stacking energy: -126.841 Base-Backbone interact. energy: 0.909 local terms energy: -133.553070 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.994179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544756 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.973781 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.290 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.653025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825530 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.394248 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -590.462947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878123 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.044 local terms energy: -154.156862 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -608.036078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.036078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211061 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.107606 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985049 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.000 local terms energy: -159.426245 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.967 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: 333 Temperature: 1.150000 Total energy: -569.514975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727542 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.002 local terms energy: -146.851306 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -572.121659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264144 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.125 local terms energy: -140.388643 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.101824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302270 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.044 local terms energy: -128.310271 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -508.738851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556768 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.944 local terms energy: -144.473359 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.461 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -476.159659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.159659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163214 (E_RNA) where: Base-Base interactions energy: -353.332 where: short stacking energy: -132.634 Base-Backbone interact. energy: 0.074 local terms energy: -123.905046 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -603.187743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755155 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.002 local terms energy: -165.445746 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424310 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.004 local terms energy: -158.150988 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.527773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542461 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.003 local terms energy: -154.193116 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -593.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252010 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.006 local terms energy: -171.573931 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.154 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.670319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797851 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.210602 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -51.650 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.891985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180465 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.172 local terms energy: -148.018944 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.154 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804713 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.226 local terms energy: -146.729834 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -568.077392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353525 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.006 local terms energy: -151.647032 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -508.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996307 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.852 local terms energy: -144.551060 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -463.069500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.069500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.617388 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.395 local terms energy: -139.051809 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -598.575263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857858 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.023 local terms energy: -160.908363 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.001722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406044 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.014 local terms energy: -169.682575 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868998 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -164.712 Base-Backbone interact. energy: 0.610 local terms energy: -161.650598 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -597.609391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.609391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782647 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.077995 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.735125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304098 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.431122 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.680 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.555061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759562 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.003 local terms energy: -143.280964 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.050 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: 335 Temperature: 1.200000 Total energy: -564.929960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550702 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.003 local terms energy: -151.681702 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -511.485651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832545 (E_RNA) where: Base-Base interactions energy: -387.111 where: short stacking energy: -141.530 Base-Backbone interact. energy: 2.983 local terms energy: -127.704206 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -556.709455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696032 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -136.362458 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -481.198418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078485 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.083 local terms energy: -127.313643 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -595.933172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090769 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.614093 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267017 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -174.166 Base-Backbone interact. energy: 0.033 local terms energy: -161.438247 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976645 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.003 local terms energy: -158.078269 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.183 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -589.203509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632437 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.124 local terms energy: -155.255847 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385169 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.290 local terms energy: -160.741792 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.441 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: 336 Temperature: 1.150000 Total energy: -590.319482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725551 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.003 local terms energy: -159.321131 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.608 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.721331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008366 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -133.360206 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -497.109063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.109063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486335 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -141.875 Base-Backbone interact. energy: -1.097 local terms energy: -112.427740 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -560.614981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260592 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.211 local terms energy: -151.290230 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.386 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -459.609093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.829487 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.419 local terms energy: -116.885593 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.104 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -596.702910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036587 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.676864 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159381 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.001 local terms energy: -162.234530 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.929 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.713055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.713055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997830 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -164.935 Base-Backbone interact. energy: 2.755 local terms energy: -163.550430 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -595.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623480 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.000 local terms energy: -152.414051 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.921947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169854 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.299 local terms energy: -155.572514 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -51.349 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -571.276075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856847 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.002 local terms energy: -147.462843 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -573.143283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402427 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -150.546231 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.461 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -562.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159885 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.006 local terms energy: -137.570549 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -491.652001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.512497 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.805 local terms energy: -140.687466 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -461.196943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.222568 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.052 local terms energy: -124.983572 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411155 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.209503 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.974359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.168395 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.003 local terms energy: -160.956328 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.991 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.377847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582323 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.004 local terms energy: -163.686936 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.758 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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.345141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522430 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.346146 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -588.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156190 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.239 local terms energy: -166.694547 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -574.670109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846940 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.003 local terms energy: -151.152939 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.537 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -552.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.264826 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.001 local terms energy: -141.841841 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.612 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -565.767226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964262 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.004 local terms energy: -147.552791 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -467.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955757 (E_RNA) where: Base-Base interactions energy: -334.501 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.042 local terms energy: -135.413322 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -507.450045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.450045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908608 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -139.415 Base-Backbone interact. energy: 2.995 local terms energy: -130.727115 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.743399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.010005 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.331 local terms energy: -163.695005 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -596.297782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797398 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.000 local terms energy: -166.160243 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.794 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.316620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.316620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548542 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -164.866438 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.484 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -592.478970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019705 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.011011 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.322919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545269 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.001 local terms energy: -152.052263 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -573.620521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315041 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.006 local terms energy: -148.240064 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.010 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -562.552229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936965 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.004 local terms energy: -141.864467 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -577.113888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526023 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.159 local terms energy: -154.485919 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -455.230892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.230892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930839 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -127.142 Base-Backbone interact. energy: 0.066 local terms energy: -123.670926 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -34.912 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -491.810482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004349 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -131.742 Base-Backbone interact. energy: 1.476 local terms energy: -128.314003 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.023794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348345 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.001 local terms energy: -167.021757 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.790870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939686 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.158 local terms energy: -163.325865 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.712367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973329 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.093193 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -589.914334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080772 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.001 local terms energy: -154.623104 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.166 (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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734161 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.001 local terms energy: -154.236892 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.225292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458995 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.002 local terms energy: -159.647007 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -570.349869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554886 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.005 local terms energy: -143.511270 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -551.758818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.758818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148450 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.002 local terms energy: -145.800973 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -471.994577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.994577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820622 (E_RNA) where: Base-Base interactions energy: -360.729 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.643 local terms energy: -116.447952 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -469.487547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011339 (E_RNA) where: Base-Base interactions energy: -350.001 where: short stacking energy: -134.633 Base-Backbone interact. energy: 3.575 local terms energy: -131.585276 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -605.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418778 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -169.097987 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -593.988900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297194 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.005 local terms energy: -164.037304 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.515 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -602.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119904 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.002 local terms energy: -161.444966 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.307407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419096 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -147.168275 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -586.448014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701195 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -166.966 Base-Backbone interact. energy: 0.093 local terms energy: -154.256390 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.333 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -568.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392350 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.001 local terms energy: -143.612726 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -560.425371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496621 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.004 local terms energy: -148.598082 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -505.895725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.034638 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.725 local terms energy: -123.304300 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -549.753693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876928 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.048 local terms energy: -133.824336 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -463.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039600 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -129.353 Base-Backbone interact. energy: 0.543 local terms energy: -124.456373 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.703180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.703180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934487 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.012 local terms energy: -169.063864 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -597.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838801 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.005 local terms energy: -159.732792 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.807430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066964 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.625446 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.916 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -588.022481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078787 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.002 local terms energy: -154.562448 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -575.350819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572823 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.042 local terms energy: -150.402693 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164463 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.224 local terms energy: -154.670964 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -569.086102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217848 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.002 local terms energy: -136.288359 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -516.855311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.855311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805373 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -144.714 Base-Backbone interact. energy: 1.746 local terms energy: -125.447705 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -475.385262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.921549 (E_RNA) where: Base-Base interactions energy: -348.152 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.022 local terms energy: -136.747824 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -554.223940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376215 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.080 local terms energy: -139.425152 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -612.244742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487763 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.001 local terms energy: -173.047598 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -596.877995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084852 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.004 local terms energy: -162.238998 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -596.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749396 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.580 local terms energy: -157.180418 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.337 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -596.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581841 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.574 local terms energy: -162.866126 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.129 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.613825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862547 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.002 local terms energy: -162.212790 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -579.435001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838352 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.044 local terms energy: -148.171359 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236274 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.710739 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -506.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.872472 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.004 local terms energy: -120.944181 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -37.594 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -485.862629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.862629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764481 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -146.701 Base-Backbone interact. energy: 2.296 local terms energy: -126.442182 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -556.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587628 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.016 local terms energy: -141.078286 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.479 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.618896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798721 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.123 local terms energy: -164.895956 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.235 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -611.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.546384 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.002 local terms energy: -165.607560 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.278 (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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.202352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338061 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.010 local terms energy: -157.611412 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.130751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379252 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -163.085794 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.128 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: 344 Temperature: 1.100000 Total energy: -597.319654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681898 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -158.683233 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -583.244997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566688 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.004 local terms energy: -155.416500 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327115 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.000 local terms energy: -151.902341 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -46.112 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -517.065281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645952 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -149.441 Base-Backbone interact. energy: 2.337 local terms energy: -122.123185 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.011 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -543.254583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726885 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.006 local terms energy: -129.360094 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -461.244139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.244139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.109605 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.753 local terms energy: -123.230137 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 4.865 (S_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: 345 Temperature: 0.900000 Total energy: -610.719133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943692 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.003 local terms energy: -171.261962 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -606.974358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269608 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.003 local terms energy: -168.015909 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -599.117418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305078 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.574219 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -604.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581612 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.012 local terms energy: -167.866418 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.346093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907338 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.003 local terms energy: -160.399477 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -575.089203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243606 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.000 local terms energy: -153.261488 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.560519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535593 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.200 local terms energy: -146.400883 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -565.202159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504343 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -151.360856 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -493.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.044170 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -140.227 Base-Backbone interact. energy: 0.772 local terms energy: -124.973194 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -485.753648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198205 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.124 local terms energy: -127.506879 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -605.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.683873 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.240 local terms energy: -169.975668 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.408 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586918 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.044 local terms energy: -163.519099 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -600.559872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763327 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.529 local terms energy: -163.041850 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -591.457081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590147 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.043 local terms energy: -154.455580 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.735 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -583.276928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748407 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.003 local terms energy: -148.485619 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.791993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078897 (E_RNA) where: Base-Base interactions energy: -418.395 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.003 local terms energy: -151.681259 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -567.117025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187589 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.005 local terms energy: -142.548443 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -557.497891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804409 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.004 local terms energy: -142.424033 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -505.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591291 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -143.456 Base-Backbone interact. energy: 3.994 local terms energy: -138.520177 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.867 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -500.523578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.620506 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -141.644 Base-Backbone interact. energy: 3.361 local terms energy: -133.299006 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -612.590003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.590003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859741 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.001 local terms energy: -173.443080 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.785 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.152685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318432 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.289 local terms energy: -168.180147 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.490 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -614.513208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.513208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863411 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.043 local terms energy: -168.181374 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -50.066 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: 347 Temperature: 1.050000 Total energy: -600.174346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515996 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.082 local terms energy: -169.641787 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.626 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.585975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896480 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.165 local terms energy: -156.165544 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.283526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639004 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.001 local terms energy: -146.243782 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.923 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471293 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.033 local terms energy: -143.547417 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -557.783625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211703 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.002 local terms energy: -141.476849 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -517.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.736258 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -144.141 Base-Backbone interact. energy: 0.871 local terms energy: -128.078405 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -41.785 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -494.184006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204644 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -145.867 Base-Backbone interact. energy: 4.353 local terms energy: -119.601954 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399928 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.002 local terms energy: -166.184928 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.206831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206831 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.015 local terms energy: -165.869106 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -606.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853707 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.575 local terms energy: -161.110390 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.766583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114203 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.003 local terms energy: -154.868112 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.889745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066103 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.002 local terms energy: -144.548474 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -587.096622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668234 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.122 local terms energy: -152.859090 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -568.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417184 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.201 local terms energy: -136.842686 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -570.869246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258763 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.010 local terms energy: -145.332950 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -519.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276236 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.083 local terms energy: -127.354575 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -40.281 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -458.386078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.794106 (E_RNA) where: Base-Base interactions energy: -347.471 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.130 local terms energy: -112.193769 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.193095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694634 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.041 local terms energy: -169.693038 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.570 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -608.042653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587409 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.003 local terms energy: -170.982009 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.967 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.932355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.304087 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.122 local terms energy: -165.865084 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.126634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512336 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.002 local terms energy: -157.403432 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.561 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354759 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.001 local terms energy: -147.379992 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -51.127 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.066656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332816 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.002 local terms energy: -143.731685 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.669 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -582.987708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087127 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.003 local terms energy: -162.302795 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -567.815383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414829 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.005 local terms energy: -149.317164 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -513.614367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.614367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882462 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.417 local terms energy: -122.723501 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -462.285986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.374603 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -125.733 Base-Backbone interact. energy: 1.550 local terms energy: -133.657402 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -616.843250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.843250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030187 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.001 local terms energy: -170.918922 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -605.974677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696011 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.700225 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.136 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -590.768622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959423 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.002 local terms energy: -163.682056 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -590.531114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655481 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.005 local terms energy: -156.259640 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.124 (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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -584.607218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170497 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -161.122914 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.391146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.391146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749695 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.004 local terms energy: -150.435487 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.611261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068957 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.011 local terms energy: -150.262787 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.947 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -559.670944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222549 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.006 local terms energy: -145.515106 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -503.852211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628967 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -141.434 Base-Backbone interact. energy: -1.317 local terms energy: -132.132462 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -460.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.968161 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -124.013 Base-Backbone interact. energy: 2.159 local terms energy: -109.797795 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.377131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608766 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.003 local terms energy: -172.695034 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -612.245745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.245745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414337 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.000 local terms energy: -165.107382 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -49.978 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: 351 Temperature: 1.000000 Total energy: -598.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068909 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.122 local terms energy: -156.501311 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -590.185537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436059 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -163.534183 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -583.413876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631789 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.658450 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.589 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -583.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332277 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.007 local terms energy: -152.083336 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.340 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.874544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390968 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -147.098720 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -555.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740160 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -135.773522 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -509.685477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.685477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949035 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -136.082 Base-Backbone interact. energy: 5.496 local terms energy: -137.443597 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -39.225 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -465.735175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.312039 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.658 local terms energy: -130.612100 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -612.065645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.065645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.101803 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -170.911970 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -596.932776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073381 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -159.586011 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -600.129456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354610 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.002 local terms energy: -163.535675 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -589.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973892 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.006 local terms energy: -147.370260 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -48.654 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -582.626156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138247 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.411692 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.716036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898280 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.002 local terms energy: -148.190856 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -566.272500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422151 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.000 local terms energy: -147.416423 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -559.847734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922351 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.006 local terms energy: -136.655046 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -511.361509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865016 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.996 local terms energy: -127.666562 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -480.641295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432601 (E_RNA) where: Base-Base interactions energy: -359.823 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.024 local terms energy: -122.585735 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.892982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196308 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.002 local terms energy: -154.713361 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.404675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696031 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.003 local terms energy: -169.614713 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176222 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.002 local terms energy: -146.968411 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.934125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058270 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.786 local terms energy: -155.746989 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -589.045149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.045149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427491 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.025 local terms energy: -161.534311 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.594 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -568.820079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093517 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.757 local terms energy: -139.564790 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -569.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015464 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.002 local terms energy: -139.580775 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -555.911508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539702 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.002 local terms energy: -140.657216 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -506.869198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.515856 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -146.137 Base-Backbone interact. energy: 0.786 local terms energy: -115.618802 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.800 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -487.587627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.364690 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -132.131 Base-Backbone interact. energy: 0.417 local terms energy: -115.661038 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.760475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078655 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.002 local terms energy: -169.909583 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.163023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571169 (E_RNA) where: Base-Base interactions energy: -450.453 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.001 local terms energy: -155.116744 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -49.929 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.749959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940010 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.002 local terms energy: -163.396527 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.904 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.623930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014736 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.005 local terms energy: -163.722270 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -576.689241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382618 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.381 local terms energy: -152.776334 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.864 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -578.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514055 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.021 local terms energy: -143.392119 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.314689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396134 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.007 local terms energy: -148.143888 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -568.007257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363330 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.042 local terms energy: -149.109164 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -46.718 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -494.644302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.319557 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -147.190 Base-Backbone interact. energy: 2.098 local terms energy: -129.921593 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 2.675 (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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -505.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.114767 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -145.828 Base-Backbone interact. energy: 0.139 local terms energy: -124.201479 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -617.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.132289 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.003 local terms energy: -170.761944 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -49.961 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -612.061542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.219482 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.001 local terms energy: -169.174715 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -600.846038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.099688 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.005 local terms energy: -158.552273 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.666 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: 355 Temperature: 1.050000 Total energy: -586.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183014 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.251 local terms energy: -159.682866 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -576.665153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754835 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.032 local terms energy: -143.141197 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -568.147701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.360318 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.002 local terms energy: -148.236909 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -568.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804429 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.000 local terms energy: -142.287495 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.659 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -549.742016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901912 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.080 local terms energy: -144.886889 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -499.629973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.629973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313654 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.059 local terms energy: -131.643555 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -507.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.583288 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -134.576 Base-Backbone interact. energy: 3.762 local terms energy: -135.588945 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.681 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -605.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993280 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.307369 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.149490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376912 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.122 local terms energy: -162.152018 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -590.514685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901491 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.006 local terms energy: -158.789740 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -585.946815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191916 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.020 local terms energy: -163.320694 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -579.220551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716568 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.006 local terms energy: -150.939641 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -51.431 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -568.737814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.737814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063530 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.043 local terms energy: -139.252178 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -47.756 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -570.002510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643678 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -152.034869 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.579 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -553.771404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054069 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.001 local terms energy: -141.429351 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -503.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813970 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -134.282 Base-Backbone interact. energy: 4.862 local terms energy: -127.200721 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -503.276563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591382 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.558 local terms energy: -141.625770 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -618.538935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.538935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010489 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -177.744850 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -50.276 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.150449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476113 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -169.051 Base-Backbone interact. energy: -1.361 local terms energy: -158.667194 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.171 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -591.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296312 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.414 local terms energy: -152.232897 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.726901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144808 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.007 local terms energy: -157.564403 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -581.517155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976576 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.028 local terms energy: -150.182125 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -579.046974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273962 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.001 local terms energy: -154.233887 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.743 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -559.450713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778946 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.015 local terms energy: -137.327556 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -560.326298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803018 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.076 local terms energy: -142.260589 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.088 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -505.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126515 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -138.102 Base-Backbone interact. energy: 2.325 local terms energy: -136.955704 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -496.359715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.434610 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -139.049 Base-Backbone interact. energy: 0.015 local terms energy: -126.490343 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.512711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533390 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.594573 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867330 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -178.244 Base-Backbone interact. energy: -0.005 local terms energy: -153.428844 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -599.753902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800626 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -153.813927 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.686435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904753 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.122 local terms energy: -155.007004 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -49.652 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375030 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.002 local terms energy: -150.682763 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.038 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -570.977113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190429 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.240 local terms energy: -148.181977 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.556 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -573.046296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441547 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.004 local terms energy: -146.084588 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -48.222 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -550.265828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837552 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -155.067 Base-Backbone interact. energy: 1.293 local terms energy: -138.943075 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -485.885609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172780 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -135.003 Base-Backbone interact. energy: 0.286 local terms energy: -121.788247 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -33.093 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -478.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158744 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -139.049 Base-Backbone interact. energy: -1.239 local terms energy: -112.701892 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 2.107 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575894 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.009 local terms energy: -158.733428 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.170 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.820269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.820269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153340 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.006 local terms energy: -163.366309 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567690 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -172.132 Base-Backbone interact. energy: 0.126 local terms energy: -156.928114 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.012 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.447506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667354 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.004 local terms energy: -153.654193 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.881718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097838 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.280 local terms energy: -163.614629 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -570.537178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862300 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.006 local terms energy: -154.581904 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -568.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497244 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.001 local terms energy: -153.353304 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.558 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: 359 Temperature: 1.250000 Total energy: -555.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958700 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.246 local terms energy: -136.902540 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -503.476578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.476578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183122 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -143.546 Base-Backbone interact. energy: 3.002 local terms energy: -120.792281 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -488.312931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058834 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -136.586 Base-Backbone interact. energy: 0.343 local terms energy: -123.543710 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -609.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714235 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.005 local terms energy: -163.837921 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.960440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298329 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.280 local terms energy: -164.419853 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271454 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.008 local terms energy: -163.570547 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.963 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -585.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235963 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.002 local terms energy: -151.080672 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -592.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174990 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.001 local terms energy: -154.610822 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -576.716149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865205 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.002 local terms energy: -159.571474 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -574.260699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367450 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.076 local terms energy: -148.037791 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -568.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705018 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -151.882859 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -512.358778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.675068 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.799 local terms energy: -122.964330 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -481.347616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065362 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -136.773 Base-Backbone interact. energy: 7.070 local terms energy: -140.582970 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.648003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743352 (E_RNA) where: Base-Base interactions energy: -455.287 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.004 local terms energy: -155.569188 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -610.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785869 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -175.055466 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359718 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.099705 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.683813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027911 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.006 local terms energy: -151.118612 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.635 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: 361 Temperature: 1.100000 Total energy: -573.382723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862928 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.007 local terms energy: -141.087076 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -584.607723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773254 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.127 local terms energy: -156.016145 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -556.869228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273542 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.001 local terms energy: -143.295205 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.583 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.407382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556261 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.003 local terms energy: -151.644187 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -475.745638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.745638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263297 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -130.436 Base-Backbone interact. energy: -1.097 local terms energy: -120.725270 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -483.421185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356889 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -132.932 Base-Backbone interact. energy: 8.185 local terms energy: -118.123125 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373493 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -168.454402 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -611.047041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.047041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.314543 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.001 local terms energy: -166.339604 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.208 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: 362 Temperature: 1.000000 Total energy: -583.993874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167630 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.017 local terms energy: -163.446431 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.722 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: 362 Temperature: 1.050000 Total energy: -587.654581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738353 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -152.578755 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.174344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424465 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.122 local terms energy: -152.795172 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -580.937632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595810 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -150.165273 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.761 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -564.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852894 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.279 local terms energy: -143.788608 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -548.209199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614448 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.041 local terms energy: -143.703721 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.306 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -506.849467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767749 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.348 local terms energy: -132.060499 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -480.370750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.370750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.103798 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -135.993 Base-Backbone interact. energy: 2.763 local terms energy: -119.811264 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -609.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.851950 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.003 local terms energy: -165.936082 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -50.990 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.897469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277532 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.006 local terms energy: -152.120150 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.552 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.487506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.617833 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.044 local terms energy: -160.431494 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.063 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: 363 Temperature: 1.050000 Total energy: -595.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312574 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.008 local terms energy: -155.468953 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.343 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -583.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702078 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.003 local terms energy: -153.235629 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.712 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -555.057874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502411 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.202 local terms energy: -134.338436 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.585688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776101 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.049550 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.492 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -504.230431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542621 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -138.296 Base-Backbone interact. energy: 1.102 local terms energy: -134.698842 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -552.154253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603824 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.007 local terms energy: -153.582764 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -507.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.978115 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -138.037 Base-Backbone interact. energy: 0.421 local terms energy: -133.307902 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -37.581 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.548079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.548079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983229 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.239 local terms energy: -171.768614 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -599.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061704 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.008 local terms energy: -160.016760 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -51.496 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -594.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334200 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.021 local terms energy: -154.737076 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.188 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -596.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627804 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.795 local terms energy: -165.471684 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.747 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -584.887488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583817 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.000 local terms energy: -159.761300 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.084 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153870 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.528 local terms energy: -149.509569 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -560.801448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064065 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.413 local terms energy: -152.086461 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.092 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -501.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144708 (E_RNA) where: Base-Base interactions energy: -364.592 where: short stacking energy: -139.073 Base-Backbone interact. energy: 0.584 local terms energy: -143.137595 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -570.529294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918093 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -152.290764 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.808 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -487.304944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.514704 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.719 local terms energy: -129.243270 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.941536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109054 (E_RNA) where: Base-Base interactions energy: -449.853 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.042 local terms energy: -158.213732 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.657 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -603.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995908 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.001 local terms energy: -155.921276 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -587.040864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459903 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.414 local terms energy: -154.979174 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.977751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476371 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.128 local terms energy: -162.568638 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -51.691 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: 365 Temperature: 1.100000 Total energy: -577.364450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.364450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556466 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.002 local terms energy: -149.506314 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.919 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -564.946652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677103 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.023 local terms energy: -159.125200 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -557.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993509 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -141.948308 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.974 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -560.619325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875933 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -134.190286 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -49.911 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -508.408427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021841 (E_RNA) where: Base-Base interactions energy: -375.881 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.440 local terms energy: -137.701688 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -484.878124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559942 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -129.944 Base-Backbone interact. energy: 1.854 local terms energy: -127.925097 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590540 (E_RNA) where: Base-Base interactions energy: -444.585 where: short stacking energy: -172.049 Base-Backbone interact. energy: 0.201 local terms energy: -163.206981 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -592.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793016 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.239 local terms energy: -158.838575 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -605.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053886 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.002 local terms energy: -166.687229 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -52.761 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -583.250540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744502 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.294 local terms energy: -156.502020 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.267 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.945094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497780 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.190080 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -575.559165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848642 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.122 local terms energy: -149.551787 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.705 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: 366 Temperature: 1.200000 Total energy: -550.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794173 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.058 local terms energy: -137.118904 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -557.776710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148347 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.002 local terms energy: -140.990313 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -502.291045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.291045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041544 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -139.562 Base-Backbone interact. energy: 3.565 local terms energy: -121.797746 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -473.325710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.325710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868672 (E_RNA) where: Base-Base interactions energy: -346.145 where: short stacking energy: -127.991 Base-Backbone interact. energy: 0.123 local terms energy: -135.845702 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -608.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.919225 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.012 local terms energy: -167.831142 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.343 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -598.790943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012174 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.002 local terms energy: -158.338039 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -592.610106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930538 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.017 local terms energy: -158.610596 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.324 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -589.583636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675662 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -167.590 Base-Backbone interact. energy: 1.399 local terms energy: -156.099029 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.287826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538878 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.000 local terms energy: -158.544455 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -555.776839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174299 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.158 local terms energy: -134.863578 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.538655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930541 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -145.491874 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -546.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807276 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.009 local terms energy: -139.015985 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -486.042399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.192168 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.847 local terms energy: -134.892865 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -483.508702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.162822 (E_RNA) where: Base-Base interactions energy: -359.158 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.422 local terms energy: -126.582814 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.713934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.846763 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.002 local terms energy: -160.374349 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.704 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.010124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223468 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.000 local terms energy: -159.211200 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -591.172862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205652 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.197777 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -596.132596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208850 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -164.357 Base-Backbone interact. energy: 0.223 local terms energy: -162.607984 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -586.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233652 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.000 local terms energy: -155.149258 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -561.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664865 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.122 local terms energy: -148.773531 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.044229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356325 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -132.668920 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -47.890 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -550.206112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.887244 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -164.821 Base-Backbone interact. energy: 0.188 local terms energy: -135.298123 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -45.869 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: 368 Temperature: 1.300000 Total energy: -476.559501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.559056 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -131.516 Base-Backbone interact. energy: 0.202 local terms energy: -125.106897 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -487.941988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.045503 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -133.820 Base-Backbone interact. energy: 0.346 local terms energy: -133.025096 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.807320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.807320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.007095 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -173.670 Base-Backbone interact. energy: 0.697 local terms energy: -167.997912 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -598.591466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776161 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.017 local terms energy: -159.038673 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.692 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -600.617298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758560 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.000 local terms energy: -156.345532 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -591.304603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553448 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.000 local terms energy: -154.356426 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -52.717 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -579.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205842 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.290 local terms energy: -156.799325 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -576.370097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761600 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.000 local terms energy: -149.867647 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -568.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404360 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.012 local terms energy: -145.794943 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -556.178926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799310 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.160 local terms energy: -143.742380 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.017 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: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -477.132400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.132400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.409029 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.845 local terms energy: -122.377742 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -481.313577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.313577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209632 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -132.684 Base-Backbone interact. energy: 1.465 local terms energy: -127.469499 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.442464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643622 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.002 local terms energy: -159.568030 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.424850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635062 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.012 local terms energy: -160.424046 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -51.171 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -593.384330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.871787 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.005 local terms energy: -154.559804 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.286 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -586.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027476 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.015 local terms energy: -154.119291 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.169 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: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -587.239907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540095 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.000 local terms energy: -151.004424 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.144 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -579.568334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890856 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -154.067750 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -571.319285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.645752 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -152.424406 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -561.296378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564651 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.160 local terms energy: -147.709295 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -494.356065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625523 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -125.708 Base-Backbone interact. energy: -1.702 local terms energy: -126.564960 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -462.931245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.234769 (E_RNA) where: Base-Base interactions energy: -353.419 where: short stacking energy: -129.588 Base-Backbone interact. energy: 0.120 local terms energy: -110.935845 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.470278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738381 (E_RNA) where: Base-Base interactions energy: -449.398 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.001 local terms energy: -161.610035 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.300099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669391 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.178 local terms energy: -165.128809 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -597.711572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126938 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.000 local terms energy: -163.571156 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.520335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944998 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.156 local terms energy: -154.926579 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -574.425219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504796 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.125 local terms energy: -151.362225 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -574.110444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279893 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.211 local terms energy: -148.307987 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -574.007794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376223 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.151 local terms energy: -152.151796 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -499.178759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.178759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129268 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -132.527 Base-Backbone interact. energy: 1.468 local terms energy: -134.272923 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.463 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -559.301191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535277 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.000 local terms energy: -142.942627 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -47.782 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -464.441567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011694 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.023 local terms energy: -121.172542 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.660520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.786031 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -163.149834 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.871 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.764256 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.165 local terms energy: -158.819921 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.349844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520653 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.000 local terms energy: -154.747999 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.659431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792732 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.005 local terms energy: -147.525445 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -589.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552909 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.001 local terms energy: -153.337700 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.386 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.271394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794196 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.002 local terms energy: -144.754956 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -515.602763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.602763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442504 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.280 local terms energy: -137.205378 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -565.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740858 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.003 local terms energy: -153.924905 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -500.862159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.862159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.343939 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.607 local terms energy: -131.287881 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -544.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379613 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.001 local terms energy: -139.202587 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.005 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049977 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.042 local terms energy: -165.827197 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -595.332263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604707 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.009 local terms energy: -162.993796 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -604.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872089 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.002 local terms energy: -164.692601 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.686 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -587.131998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482855 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.004 local terms energy: -147.153856 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.940 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -584.904321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183783 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -163.193 Base-Backbone interact. energy: 0.351 local terms energy: -156.163722 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -563.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939364 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.197365 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -510.393989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.147449 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -135.937 Base-Backbone interact. energy: 0.286 local terms energy: -132.662617 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -561.264036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406435 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.024 local terms energy: -149.806065 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -487.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629635 (E_RNA) where: Base-Base interactions energy: -363.842 where: short stacking energy: -130.318 Base-Backbone interact. energy: 0.379 local terms energy: -125.166527 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -37.132 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -549.098688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417304 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.002 local terms energy: -140.434794 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.449 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -615.561254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.561254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.886086 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -170.824 Base-Backbone interact. energy: 0.192 local terms energy: -174.004283 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.871 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583981 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.166 local terms energy: -164.359429 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611401 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.042 local terms energy: -163.135272 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.370302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526368 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.243 local terms energy: -152.986619 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.825 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -583.992756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230840 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.921152 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -576.114106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443038 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.630 local terms energy: -149.449729 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.728 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.956072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176816 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.001 local terms energy: -143.285415 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.741 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -506.832240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064824 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -137.073 Base-Backbone interact. energy: 3.543 local terms energy: -130.467673 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -549.641037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244245 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.095 local terms energy: -134.866135 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -44.637 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -495.202732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.522614 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.322 local terms energy: -125.596290 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -609.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678631 (E_RNA) where: Base-Base interactions energy: -452.068 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.077 local terms energy: -157.533729 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.118 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115027 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.128 local terms energy: -169.845848 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.835 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -602.927572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324396 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.005 local terms energy: -160.990510 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.533 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -581.839775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.092869 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.000 local terms energy: -159.515242 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.059423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375494 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.051 local terms energy: -154.036564 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -582.385977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928376 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.003 local terms energy: -156.463840 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -557.081747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.961143 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.223 local terms energy: -146.678221 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.569017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113420 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -155.867 Base-Backbone interact. energy: 0.566 local terms energy: -146.648126 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.627 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -481.841740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.841740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.173027 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.997 local terms energy: -112.113148 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -484.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264404 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -127.214 Base-Backbone interact. energy: 1.633 local terms energy: -129.688189 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726787 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.271426 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -609.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.482990 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.004 local terms energy: -165.086135 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.557617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013951 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.002 local terms energy: -159.109342 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.189 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -597.258761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.795759 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.007 local terms energy: -161.877025 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.537 (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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.109399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619180 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.016 local terms energy: -157.475853 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.376 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -568.395386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765139 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.125 local terms energy: -152.159141 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.619 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -564.712741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377510 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.003 local terms energy: -143.412369 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -49.953 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148635 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.005 local terms energy: -145.358408 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -512.763813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.763813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474483 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.191 local terms energy: -132.320298 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -37.137 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -482.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.643890 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -136.019 Base-Backbone interact. energy: 1.522 local terms energy: -119.144461 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.076182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256026 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.001 local terms energy: -164.442597 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.035513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227207 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.002 local terms energy: -167.264579 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.965 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.986261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228623 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.001 local terms energy: -161.552367 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -592.829545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948354 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.014 local terms energy: -161.993051 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -51.682 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: 377 Temperature: 1.100000 Total energy: -584.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144982 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.005 local terms energy: -155.953043 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.177110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897514 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.000 local terms energy: -158.630398 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.312 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -575.696669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830267 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -156.549334 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -566.296756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536349 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -143.465047 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -505.370844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313492 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -139.576 Base-Backbone interact. energy: 3.429 local terms energy: -125.130921 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -38.677 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -490.724246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.993374 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -136.189 Base-Backbone interact. energy: 2.844 local terms energy: -121.923351 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.011915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253397 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.000 local terms energy: -166.796503 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.191645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251759 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.001 local terms energy: -155.683508 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.704727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081048 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.015 local terms energy: -153.657756 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -46.573 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -601.169139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496442 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.002 local terms energy: -166.163465 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733446 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.616 local terms energy: -142.599923 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.545 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -570.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341169 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.001 local terms energy: -149.192132 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453243 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.000 local terms energy: -140.253415 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.462 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -565.012817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354793 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -162.805 Base-Backbone interact. energy: 0.252 local terms energy: -144.039708 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.373 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -494.695743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040821 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.602 local terms energy: -128.319261 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.608 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -490.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976528 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.612 local terms energy: -123.695652 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -38.074 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -614.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.289780 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.000 local terms energy: -162.329898 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.467 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.156339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415614 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.004 local terms energy: -167.569549 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -50.251 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.950003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241708 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.122 local terms energy: -162.947732 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -586.652331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726284 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.579 local terms energy: -154.523104 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -591.301930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412056 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.006 local terms energy: -156.904324 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -582.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403100 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.372655 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -560.023194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521981 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.002 local terms energy: -139.696023 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.514 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -555.995147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145572 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.925 local terms energy: -141.427255 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -487.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443084 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.270 local terms energy: -123.833443 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -490.680728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.680728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159676 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -133.632 Base-Backbone interact. energy: 3.392 local terms energy: -123.446710 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.572 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391066 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -176.709 Base-Backbone interact. energy: -0.001 local terms energy: -166.272502 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -601.072689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222509 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.002 local terms energy: -162.960253 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.003 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: 380 Temperature: 1.000000 Total energy: -598.077526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516149 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.000 local terms energy: -166.563024 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -52.117 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -594.441588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997176 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.002 local terms energy: -150.306724 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.162560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400807 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -150.418535 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -581.576425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947965 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.003 local terms energy: -155.915987 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.016 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -574.635666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003170 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -149.240065 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -566.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722979 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.003 local terms energy: -147.131426 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -504.025084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.243191 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -142.025 Base-Backbone interact. energy: 1.678 local terms energy: -129.906101 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -465.408346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.497756 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.872 local terms energy: -114.554906 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.576173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.576173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937400 (E_RNA) where: Base-Base interactions energy: -442.121 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.000 local terms energy: -169.816533 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.811 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -607.490300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682454 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.000 local terms energy: -169.971360 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.542 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -601.998940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.998940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330068 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.000 local terms energy: -164.193043 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.879 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -601.592471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735429 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.003 local terms energy: -164.355634 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -594.340392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561026 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.003 local terms energy: -154.462793 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -52.719 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -566.826005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060698 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.279 local terms energy: -148.959253 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -568.480269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046575 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.029 local terms energy: -145.281963 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.668 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: 381 Temperature: 1.250000 Total energy: -551.453250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696870 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.006 local terms energy: -138.084629 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -484.952212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075478 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -130.161 Base-Backbone interact. energy: 0.369 local terms energy: -131.399025 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.195 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -472.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.782401 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.297 local terms energy: -110.882872 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.221998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.221998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402439 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.000 local terms energy: -172.169424 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -603.249332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631016 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.005 local terms energy: -160.758788 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559135 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.153 local terms energy: -155.745336 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.455 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: 382 Temperature: 1.050000 Total energy: -595.419251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557884 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.002 local terms energy: -162.933256 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.297627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503397 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.004 local terms energy: -165.846396 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -576.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632115 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.002 local terms energy: -148.948723 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.004083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.004083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830231 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.051 local terms energy: -147.081756 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -547.306547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712596 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.001 local terms energy: -133.327350 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -497.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677633 (E_RNA) where: Base-Base interactions energy: -381.309 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.528 local terms energy: -115.840696 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -486.187399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.589470 (E_RNA) where: Base-Base interactions energy: -350.048 where: short stacking energy: -130.745 Base-Backbone interact. energy: 2.155 local terms energy: -141.696495 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 3.402 (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: 383 Temperature: 0.900000 Total energy: -616.101862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.101862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.260507 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.354 local terms energy: -171.969800 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.931 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -609.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509375 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.001 local terms energy: -162.525978 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -593.595825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.595825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060629 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.002 local terms energy: -164.487094 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939139 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -158.673455 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654801 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.094491 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -51.719 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -582.414487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897340 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -154.745890 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -544.420413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999380 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.067 local terms energy: -137.080187 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -46.416 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -559.331857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895218 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.000 local terms energy: -153.400161 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -46.750 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -498.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068156 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.101 local terms energy: -121.449515 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -485.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.632955 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -143.571 Base-Backbone interact. energy: 0.086 local terms energy: -121.689561 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.579816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205098 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.002 local terms energy: -168.896174 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.638 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.485598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758597 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.171 local terms energy: -165.505151 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.793010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842456 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.001 local terms energy: -158.080360 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -582.495733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813921 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.000 local terms energy: -151.303401 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.498827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811127 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.002 local terms energy: -158.300434 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.455677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780334 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.006 local terms energy: -149.173144 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -554.390414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644112 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.006 local terms energy: -138.769352 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -545.159630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330371 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -150.957 Base-Backbone interact. energy: 0.895 local terms energy: -147.472447 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -487.448211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.871821 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.579 local terms energy: -128.993284 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -37.489 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -484.266804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060649 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.124 local terms energy: -129.581868 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -34.943 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -620.348723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.348723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436196 (E_RNA) where: Base-Base interactions energy: -451.452 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -168.983351 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -602.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995738 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -162.481279 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.692 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: 385 Temperature: 1.000000 Total energy: -593.167900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.256342 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.474249 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.312299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536637 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.771391 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.187302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810919 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.457 local terms energy: -158.625723 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.438 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -576.706857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908370 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.074 local terms energy: -147.148298 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -572.687483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963847 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.042 local terms energy: -145.503283 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -48.760 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -542.729451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.117007 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.013 local terms energy: -141.303914 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.184 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: 385 Temperature: 1.300000 Total energy: -484.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.932434 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -136.689 Base-Backbone interact. energy: 1.581 local terms energy: -129.704744 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -478.828937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.828937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053618 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -132.598 Base-Backbone interact. energy: 0.794 local terms energy: -112.820227 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -613.567397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.637763 (E_RNA) where: Base-Base interactions energy: -450.938 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.001 local terms energy: -162.698443 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -619.810298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.810298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.879680 (E_RNA) where: Base-Base interactions energy: -447.177 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.041 local terms energy: -172.661244 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -53.726 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -599.473861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710928 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.002 local terms energy: -155.127009 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.545 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -592.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026585 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.004 local terms energy: -153.343614 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -584.609819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931387 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.000 local terms energy: -156.970581 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.006247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074675 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.068 local terms energy: -144.901217 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -566.480514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.480514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689559 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -154.942 Base-Backbone interact. energy: 2.602 local terms energy: -151.576145 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -558.055969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746509 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.021 local terms energy: -149.953564 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -46.152 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -468.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806641 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -125.449 Base-Backbone interact. energy: 0.506 local terms energy: -130.610445 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -452.056627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.713824 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -131.465 Base-Backbone interact. energy: 1.234 local terms energy: -119.222557 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839272 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.034 local terms energy: -163.299163 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -610.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019818 (E_RNA) where: Base-Base interactions energy: -444.609 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.000 local terms energy: -166.410562 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.102 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -601.558905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734513 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -162.658633 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.785769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015904 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.006 local terms energy: -157.801041 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.187 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -576.587969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015179 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.122 local terms energy: -146.146726 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -593.844669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073957 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.157786 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.385 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -583.237264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905545 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.216001 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -564.121626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432363 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.130 local terms energy: -136.416305 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -489.951117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181070 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -133.740 Base-Backbone interact. energy: 0.404 local terms energy: -129.427891 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 7.230 (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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -460.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.475733 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -129.564 Base-Backbone interact. energy: 1.147 local terms energy: -126.436487 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.596220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603893 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.004 local terms energy: -161.716471 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -610.596573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.596573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785741 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.238437 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -589.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902166 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -165.989 Base-Backbone interact. energy: 0.290 local terms energy: -157.355706 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -591.550920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311612 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -163.673013 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.691 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -588.718329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845363 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.695612 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.421 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -558.839645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217093 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.242 local terms energy: -147.090985 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -601.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511853 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.109457 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.142 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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -567.567521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895620 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.003 local terms energy: -148.453485 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -518.081629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833042 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.906 local terms energy: -137.828747 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -39.742 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -465.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183077 (E_RNA) where: Base-Base interactions energy: -361.050 where: short stacking energy: -133.140 Base-Backbone interact. energy: 0.311 local terms energy: -107.443849 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.922907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070843 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.697950 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.807905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436164 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.000 local terms energy: -160.640621 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.207022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.439919 (E_RNA) where: Base-Base interactions energy: -447.904 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.001 local terms energy: -153.599162 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.375405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681577 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.018 local terms energy: -154.125976 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.334 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -593.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473985 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.003 local terms energy: -159.920165 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -580.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477614 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.008 local terms energy: -159.405636 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.002 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: 389 Temperature: 1.200000 Total energy: -573.480107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792612 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.157 local terms energy: -150.407574 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -565.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739151 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.044 local terms energy: -137.865620 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -491.653065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.653065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469116 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.410 local terms energy: -128.045900 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -463.242168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.521477 (E_RNA) where: Base-Base interactions energy: -329.263 where: short stacking energy: -125.144 Base-Backbone interact. energy: -0.036 local terms energy: -136.221618 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.100 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -613.638425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.638425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752606 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.213 local terms energy: -169.724310 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.769934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173122 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.244 local terms energy: -163.707755 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -602.485029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694064 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.239 local terms energy: -167.440555 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.014832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479168 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -163.595355 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.903 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.614635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905490 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.881779 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.717738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015173 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.156 local terms energy: -148.301967 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -571.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758813 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.001 local terms energy: -150.655278 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -562.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804990 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -136.634856 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -478.071260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774059 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.073 local terms energy: -114.982862 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.456 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -492.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.891764 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.604 local terms energy: -134.441675 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.513868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727755 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.002 local terms energy: -170.141588 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.375 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.853916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.853916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.002203 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.289 local terms energy: -164.236094 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.984377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260627 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.239 local terms energy: -165.164572 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.256 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -604.713706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871641 (E_RNA) where: Base-Base interactions energy: -444.112 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.002 local terms energy: -160.758039 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -576.506687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.651541 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.004 local terms energy: -145.869014 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -581.918889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230901 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.009 local terms energy: -154.458231 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -574.372116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.611784 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.002 local terms energy: -154.494017 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -554.873458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678689 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.004 local terms energy: -144.588633 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -477.737328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722389 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -137.131 Base-Backbone interact. energy: 2.239 local terms energy: -114.565421 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -501.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873571 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -132.648 Base-Backbone interact. energy: -1.820 local terms energy: -135.802848 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -39.432 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -615.562502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.562502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.880820 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.001 local terms energy: -170.546663 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -606.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.587717 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.000 local terms energy: -165.039624 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -53.705 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671405 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.003 local terms energy: -159.524043 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.264202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585374 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.902817 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -583.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755381 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.024 local terms energy: -155.047872 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.273883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543588 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.004 local terms energy: -149.974621 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -563.172822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420970 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.282 local terms energy: -145.448472 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -46.794 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -560.710469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710469 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.031 local terms energy: -142.419409 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -494.273290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.793396 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -132.984 Base-Backbone interact. energy: 0.352 local terms energy: -126.469197 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -492.191547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662504 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.046 local terms energy: -137.142806 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.233094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435817 (E_RNA) where: Base-Base interactions energy: -451.378 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.003 local terms energy: -155.054827 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.037 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -607.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019978 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.004 local terms energy: -171.475695 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.119 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -603.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298439 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -167.404472 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -586.489238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.614955 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -153.462638 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.362548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694964 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.001 local terms energy: -156.240326 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.635 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -580.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393265 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.043 local terms energy: -151.929541 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -564.513265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648668 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.126 local terms energy: -142.001633 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -566.291895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024542 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.005 local terms energy: -158.168477 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.824 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -504.799281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148995 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -140.075 Base-Backbone interact. energy: 0.244 local terms energy: -125.803357 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -473.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608791 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -137.637 Base-Backbone interact. energy: 0.883 local terms energy: -125.663353 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 3.325 (S_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: 394 Temperature: 0.900000 Total energy: -602.335757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442855 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.004 local terms energy: -156.418259 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -603.409757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621223 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.002 local terms energy: -159.822909 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -594.851367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863568 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.004 local terms energy: -153.436647 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -583.359801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722011 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.006 local terms energy: -155.043253 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -582.062530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.062530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432254 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.002 local terms energy: -146.394404 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.370 (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: 394 Temperature: 1.150000 Total energy: -582.404548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816736 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.815 local terms energy: -152.341638 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -568.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857662 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.289 local terms energy: -145.757073 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.091 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -559.573300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920339 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.280 local terms energy: -146.589841 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.856 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -485.559283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.559283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608390 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.288 local terms energy: -137.039443 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -498.377871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903746 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -142.408 Base-Backbone interact. energy: 0.271 local terms energy: -128.050913 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -601.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391522 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.122 local terms energy: -158.284485 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -614.760867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.760867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052005 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.000 local terms energy: -173.531042 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -599.047033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437505 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.004 local terms energy: -157.970442 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.128 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -585.129500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527026 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.012 local terms energy: -150.524064 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163193 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.047 local terms energy: -156.152557 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.596 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -583.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382471 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.005 local terms energy: -151.932089 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.950 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.926492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206099 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.002 local terms energy: -160.198849 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -563.486739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315493 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.051 local terms energy: -152.423894 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.836 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -495.119508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.119508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216825 (E_RNA) where: Base-Base interactions energy: -361.138 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.019 local terms energy: -135.060224 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.845 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -470.278978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190275 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -129.333 Base-Backbone interact. energy: 0.837 local terms energy: -121.296247 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -618.911570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.911570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.095319 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.000 local terms energy: -170.903783 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -588.473606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.473606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584822 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -159.966180 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.582255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840594 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.007 local terms energy: -159.051673 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.536206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888356 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.002 local terms energy: -162.003200 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -582.168442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532422 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.004 local terms energy: -150.785748 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -588.143372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240247 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.156 local terms energy: -159.850181 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -568.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248630 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.003 local terms energy: -154.989060 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -564.025373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238509 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.058 local terms energy: -149.067332 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -494.842996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532739 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -141.987 Base-Backbone interact. energy: 2.650 local terms energy: -124.511096 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -38.543 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -470.460963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378694 (E_RNA) where: Base-Base interactions energy: -350.904 where: short stacking energy: -126.430 Base-Backbone interact. energy: 0.439 local terms energy: -121.914028 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -612.591765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.591765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.700741 (E_RNA) where: Base-Base interactions energy: -447.082 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.001 local terms energy: -165.617283 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.249741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521391 (E_RNA) where: Base-Base interactions energy: -445.508 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.012940 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.504314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659704 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.000 local terms energy: -149.921468 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.325991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.325991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451018 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.007 local terms energy: -157.863577 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -580.846373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036211 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -167.780 Base-Backbone interact. energy: 1.189 local terms energy: -156.223065 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.706 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -583.318288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563534 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.008 local terms energy: -144.775167 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -583.315250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594307 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.000 local terms energy: -161.237149 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -47.165 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373308 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -163.895 Base-Backbone interact. energy: 1.210 local terms energy: -140.332538 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -503.967358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.816477 (E_RNA) where: Base-Base interactions energy: -371.134 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.419 local terms energy: -133.262880 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -470.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.483911 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.514 local terms energy: -125.466384 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -601.641334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767565 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.042 local terms energy: -153.968651 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.229710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386786 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.000 local terms energy: -160.280119 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -594.404714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441573 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.002 local terms energy: -158.502837 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -592.435801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568236 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.044 local terms energy: -159.322693 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -590.727463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073809 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.581 local terms energy: -168.297145 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006437 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -170.344 Base-Backbone interact. energy: 2.747 local terms energy: -151.767828 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -565.633650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737333 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.032 local terms energy: -150.310841 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -577.298589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460427 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.156 local terms energy: -148.455318 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.855 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -513.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826668 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.502 local terms energy: -137.718999 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 4.794 (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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -464.424035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.424035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460139 (E_RNA) where: Base-Base interactions energy: -329.418 where: short stacking energy: -126.495 Base-Backbone interact. energy: -0.324 local terms energy: -138.718163 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -599.729564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808067 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.042 local terms energy: -160.106785 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.114315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280072 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.295 local terms energy: -165.855013 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.522 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -604.025155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616312 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.003 local terms energy: -174.124384 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -48.944 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -595.061955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258238 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.282 local terms energy: -160.092294 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.366 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -573.911641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174787 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.005 local terms energy: -146.494611 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.154 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -584.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146261 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -162.047 Base-Backbone interact. energy: 2.162 local terms energy: -160.357139 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -574.345874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891716 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.005 local terms energy: -158.851348 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -564.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055927 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.002 local terms energy: -146.739501 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -480.610298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.610298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118876 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -136.881 Base-Backbone interact. energy: 1.755 local terms energy: -120.893773 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -452.735761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.204954 (E_RNA) where: Base-Base interactions energy: -337.613 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.280 local terms energy: -115.311708 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -37.223 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -612.241352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578891 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.000 local terms energy: -166.415332 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.007 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -586.384783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592334 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.291 local terms energy: -158.417773 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.399430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582589 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.002 local terms energy: -162.172448 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.387 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.848851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227584 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.004 local terms energy: -157.688910 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -586.000033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696565 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.082 local terms energy: -162.058127 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.221 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -564.988446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727854 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.280 local terms energy: -147.262930 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -582.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729718 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.004 local terms energy: -153.002966 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.004 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -566.075951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433402 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.006 local terms energy: -151.923942 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -501.083035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092350 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.150 local terms energy: -124.116208 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -464.524646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.524646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.521404 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -135.450 Base-Backbone interact. energy: 1.709 local terms energy: -122.851991 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.056785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.056785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490900 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.001 local terms energy: -173.302049 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -612.937656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.937656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079487 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.002 local terms energy: -164.867324 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.245970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494586 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.122 local terms energy: -161.390109 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.745 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.588115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736774 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.043 local terms energy: -158.126496 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.751170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151694 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.001 local terms energy: -160.496568 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.170 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186539 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.236186 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -561.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305824 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.004 local terms energy: -149.096625 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -566.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193171 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.006 local terms energy: -142.370012 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.187 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -491.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328589 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -133.644 Base-Backbone interact. energy: 1.082 local terms energy: -137.751623 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -37.338 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -462.258300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115303 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -122.094 Base-Backbone interact. energy: 2.111 local terms energy: -124.295096 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -34.248 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046343 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.001 local terms energy: -170.541284 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -52.658 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.635157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734563 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.008 local terms energy: -163.685459 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.961 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: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950130 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.001 local terms energy: -157.828166 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -51.281 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.218475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268125 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -162.624 Base-Backbone interact. energy: 0.594 local terms energy: -161.638357 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256066 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.834609 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.915 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -575.697377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866612 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -149.707623 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -576.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190179 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.008 local terms energy: -141.041313 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -564.145889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850136 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.158 local terms energy: -152.862871 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.976 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -464.706980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.706980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.758217 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.037 local terms energy: -110.822779 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -32.920 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -487.393473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872419 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -135.774 Base-Backbone interact. energy: 0.188 local terms energy: -136.001196 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -607.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134875 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -172.756613 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -52.511 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -603.665399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899208 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.001 local terms energy: -162.975705 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146006 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.156 local terms energy: -167.884132 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.199280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576277 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.002 local terms energy: -159.566781 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.458 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894241 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.002 local terms energy: -157.361412 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.851 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: 403 Temperature: 1.150000 Total energy: -579.430427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646897 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.002 local terms energy: -151.985466 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.634550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908678 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.014 local terms energy: -157.077284 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -558.091646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425904 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.136 local terms energy: -142.015150 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -451.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.498809 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -125.061 Base-Backbone interact. energy: 0.056 local terms energy: -130.019816 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -479.691157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.691157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.384466 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -126.154 Base-Backbone interact. energy: 1.244 local terms energy: -121.339863 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -609.957577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137909 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.001 local terms energy: -163.161338 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888725 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.289 local terms energy: -163.217890 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.010142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407126 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -172.979 Base-Backbone interact. energy: 0.591 local terms energy: -154.771981 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.133772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423407 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.002 local terms energy: -149.999937 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.083 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778407 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.001 local terms energy: -151.672622 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.735 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.433964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512724 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.004 local terms energy: -146.969666 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.599505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874045 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.004 local terms energy: -153.152415 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.134 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -555.607117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229720 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.000 local terms energy: -153.113631 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.958 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -482.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899703 (E_RNA) where: Base-Base interactions energy: -355.828 where: short stacking energy: -126.902 Base-Backbone interact. energy: -1.468 local terms energy: -128.603033 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -459.269868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.944492 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.014 local terms energy: -119.804586 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.015433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097109 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.498298 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031909 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.239 local terms energy: -168.592011 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.485 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.690222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739017 (E_RNA) where: Base-Base interactions energy: -448.716 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.001 local terms energy: -150.128620 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -594.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605557 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -156.571048 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -591.785615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910457 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.000 local terms energy: -148.401091 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636618 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -165.215 Base-Backbone interact. energy: 0.519 local terms energy: -152.883444 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -571.082051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509271 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -141.999601 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.882 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -514.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263143 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.837 local terms energy: -123.976427 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -564.457743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767545 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.217 local terms energy: -136.052992 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.241 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -489.003972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154983 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.229 local terms energy: -118.852702 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.191192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.280248 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.157 local terms energy: -167.685585 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297935 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.009 local terms energy: -161.539726 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.974334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110473 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.003 local terms energy: -170.460300 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -590.767590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089254 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.577 local terms energy: -163.281977 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -588.195399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561278 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.293710 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.764 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -569.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884469 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.010 local terms energy: -159.615836 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -566.771102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018917 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.000 local terms energy: -155.225027 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.160 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -513.013966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595330 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -135.818 Base-Backbone interact. energy: -1.737 local terms energy: -124.671258 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -33.518 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -554.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532663 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.001 local terms energy: -141.074532 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -487.491998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.123892 (E_RNA) where: Base-Base interactions energy: -361.063 where: short stacking energy: -133.224 Base-Backbone interact. energy: 1.560 local terms energy: -130.621113 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -614.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293823 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -180.719 Base-Backbone interact. energy: -0.214 local terms energy: -161.715795 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -51.862 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305253 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.002 local terms energy: -162.189819 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.988082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480820 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -161.915645 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.955079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183029 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.044 local terms energy: -142.456591 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -582.344265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675195 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.001 local terms energy: -146.608025 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -576.159320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415812 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.001 local terms energy: -147.991444 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -569.600440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169261 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.138 local terms energy: -148.959204 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.424 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -552.945936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142840 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.004 local terms energy: -135.829513 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -512.230814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699791 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.565 local terms energy: -138.437143 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.534 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -474.876949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.876949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811221 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.114 local terms energy: -112.753475 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.567150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821226 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -169.327684 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -615.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.884082 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.053680 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.596912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738835 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -170.170 Base-Backbone interact. energy: 0.565 local terms energy: -157.405688 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714765 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.796881 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -577.621295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793815 (E_RNA) where: Base-Base interactions energy: -436.418 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.002 local terms energy: -141.374002 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121337 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.005 local terms energy: -148.991830 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -572.773167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075433 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.004 local terms energy: -147.465867 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.955 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -556.893982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.147808 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -142.275238 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.570 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -506.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258241 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -143.862 Base-Backbone interact. energy: 4.355 local terms energy: -130.365512 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 4.023 (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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -471.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.210026 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.095 local terms energy: -124.334580 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 4.648 (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: 409 Temperature: 0.900000 Total energy: -610.585602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920645 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.167 local terms energy: -169.919460 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.365 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.162360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365523 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.239 local terms energy: -161.870342 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -599.093382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362905 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.002 local terms energy: -162.657438 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -600.875980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.961208 (E_RNA) where: Base-Base interactions energy: -443.663 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -157.297733 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.240 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.652981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726946 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.004 local terms energy: -151.205568 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -570.748327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238946 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.006 local terms energy: -147.096725 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.404 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -569.749904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395214 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.002 local terms energy: -151.977777 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -555.498448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043736 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.003 local terms energy: -137.621817 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -497.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411102 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -139.053 Base-Backbone interact. energy: 0.634 local terms energy: -133.161555 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -475.540888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.466934 (E_RNA) where: Base-Base interactions energy: -353.392 where: short stacking energy: -140.335 Base-Backbone interact. energy: 0.235 local terms energy: -124.309477 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -617.180127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.180127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218247 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.004 local terms energy: -171.418536 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -600.507376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907990 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.002 local terms energy: -162.835141 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -602.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280930 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.041 local terms energy: -166.370786 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.474 (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: 410 Temperature: 1.050000 Total energy: -587.398742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576217 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.001 local terms energy: -150.756074 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -589.000212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255720 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.032 local terms energy: -154.960245 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.602 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.391854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494189 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.004 local terms energy: -151.937627 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -561.225680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972268 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.002 local terms energy: -160.384971 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -559.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296832 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.003 local terms energy: -143.132263 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.228 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -483.087742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739956 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -134.053 Base-Backbone interact. energy: 1.347 local terms energy: -128.967185 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -508.352225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235154 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -140.763 Base-Backbone interact. energy: 2.739 local terms energy: -128.297386 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.394173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635358 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.002 local terms energy: -165.294029 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.490 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -595.413865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573791 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.004 local terms energy: -158.135067 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.116 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -593.834625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005910 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.001 local terms energy: -160.113321 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -585.329368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642210 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -158.195557 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -594.978692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434765 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.000 local terms energy: -155.756712 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.943 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412590 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.171 local terms energy: -155.061900 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -569.866795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484972 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.058 local terms energy: -153.051871 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -575.260513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433453 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.005 local terms energy: -152.442704 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -483.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113558 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -132.254 Base-Backbone interact. energy: 0.213 local terms energy: -130.650173 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -494.649970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544510 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -144.720 Base-Backbone interact. energy: -1.166 local terms energy: -126.186703 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.631 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -618.195030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.195030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.388600 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.000 local terms energy: -175.509129 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.488187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.569696 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.004 local terms energy: -159.200531 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -591.173642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353937 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -170.803 Base-Backbone interact. energy: 0.171 local terms energy: -154.782901 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -591.168444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213107 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -159.055207 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.457 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -585.160086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271339 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.030 local terms energy: -155.414999 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -576.532582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831823 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.001 local terms energy: -161.423576 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.778 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -573.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019105 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.008 local terms energy: -148.877028 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.545 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -556.773405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217974 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.028 local terms energy: -139.524235 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -48.420 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -483.489392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.489392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700351 (E_RNA) where: Base-Base interactions energy: -375.806 where: short stacking energy: -136.254 Base-Backbone interact. energy: 2.197 local terms energy: -111.091209 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -479.469238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.469238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165646 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -125.639 Base-Backbone interact. energy: -1.349 local terms energy: -129.227654 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.685537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944436 (E_RNA) where: Base-Base interactions energy: -446.843 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.641083 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -607.696855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.857766 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.002 local terms energy: -171.074085 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.612 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: 413 Temperature: 1.000000 Total energy: -588.779532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214457 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.011 local terms energy: -161.144285 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.835 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.027353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125482 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.241 local terms energy: -156.355875 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -586.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294571 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.001 local terms energy: -162.388645 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.639 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.145940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667189 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.003 local terms energy: -151.402875 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -579.726044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013876 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.180557 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -553.430219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820396 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.056 local terms energy: -145.637826 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -494.949689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.949689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070498 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -144.149 Base-Backbone interact. energy: 0.760 local terms energy: -121.538292 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -501.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705238 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -141.544 Base-Backbone interact. energy: 1.340 local terms energy: -136.707694 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -599.466094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600558 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.005 local terms energy: -154.701452 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.069 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.694546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035108 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.003 local terms energy: -159.395179 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.579673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753425 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -159.108092 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.720 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -579.156461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877789 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -149.985285 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -593.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299323 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.000 local terms energy: -157.566027 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -49.483 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -571.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653101 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.010 local terms energy: -141.681810 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.057 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -578.135367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.135367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718739 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.281 local terms energy: -152.420101 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -548.916311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413749 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -154.684 Base-Backbone interact. energy: 0.673 local terms energy: -139.117952 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -506.908936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850886 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -144.041 Base-Backbone interact. energy: 3.307 local terms energy: -138.410312 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -487.124684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357039 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -130.178 Base-Backbone interact. energy: 2.028 local terms energy: -135.114272 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.538112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884047 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.004 local terms energy: -158.442404 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -46.685 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -613.544643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.544643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.807333 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.009 local terms energy: -166.096536 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.697 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -587.171696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394761 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.681290 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.852 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: 415 Temperature: 1.050000 Total energy: -599.405568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719417 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.000 local terms energy: -168.411843 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.593 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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -587.056092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215214 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.243 local terms energy: -152.068909 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -586.940745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018017 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.286 local terms energy: -153.120845 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -572.842786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005505 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.007 local terms energy: -160.824629 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.612 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -538.435613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711994 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.011 local terms energy: -136.499889 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -512.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.164052 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -138.487 Base-Backbone interact. energy: -1.054 local terms energy: -136.701973 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -458.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.267134 (E_RNA) where: Base-Base interactions energy: -348.226 where: short stacking energy: -133.701 Base-Backbone interact. energy: 0.455 local terms energy: -114.496425 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -607.903068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270709 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.002 local terms energy: -166.203015 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -593.015267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261630 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.160 local terms energy: -161.525204 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -607.134158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324982 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.307574 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.401442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539155 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -151.654511 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.540 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.057801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426349 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.212 local terms energy: -150.688625 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.300 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: 416 Temperature: 1.150000 Total energy: -576.203870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402666 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.005 local terms energy: -147.111376 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -573.885002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274375 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.004 local terms energy: -154.998392 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -48.987 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -552.056443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609301 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.002 local terms energy: -146.277128 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -478.753085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004622 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.561 local terms energy: -122.807251 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -477.795120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.795120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193130 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -136.679 Base-Backbone interact. energy: 4.666 local terms energy: -118.050943 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.236923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447585 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.002 local terms energy: -164.617703 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.083971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134462 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.016 local terms energy: -162.766478 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.753 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -597.370202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516373 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.213 local terms energy: -168.227469 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.709 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390764 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.004 local terms energy: -153.426374 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.134447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458696 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.002 local terms energy: -149.021053 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -577.272123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350098 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.030 local terms energy: -149.152332 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -566.909864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287355 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.003 local terms energy: -143.514538 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -570.042562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890000 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.033 local terms energy: -150.233204 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -484.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770773 (E_RNA) where: Base-Base interactions energy: -357.948 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.327 local terms energy: -128.965146 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -493.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.443870 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.580 local terms energy: -133.476891 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.371 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.033151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.033151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203315 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.128 local terms energy: -165.822537 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.744 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -607.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964606 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.007 local terms energy: -173.861886 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -592.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406771 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.011 local terms energy: -156.549276 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.170 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -597.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886366 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -163.630564 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357308 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.126 local terms energy: -155.130509 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.068 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -570.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006891 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.004 local terms energy: -153.383772 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649519 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.211 local terms energy: -144.560992 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -575.836461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326964 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.056 local terms energy: -151.293261 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.019 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -508.386858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026232 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.147 local terms energy: -135.548136 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.311 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -485.448010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360209 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.273 local terms energy: -117.187747 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -618.836721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.836721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.977314 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.008 local terms energy: -174.962170 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.335506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398181 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.041 local terms energy: -157.590586 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.815289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019974 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -166.794826 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.187 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: 419 Temperature: 1.050000 Total energy: -581.192106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623411 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.000 local terms energy: -153.308504 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.737 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -577.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708691 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -138.872838 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249964 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.001 local terms energy: -152.516907 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.656 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -571.490006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830670 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.000 local terms energy: -155.109984 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -572.606012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045092 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.003 local terms energy: -151.647220 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -510.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815636 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -156.371 Base-Backbone interact. energy: 4.720 local terms energy: -127.118585 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.705 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -482.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.591706 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -136.442 Base-Backbone interact. energy: 1.228 local terms energy: -126.334984 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -613.680463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723890 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.000 local terms energy: -169.493251 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.503057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611033 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.002 local terms energy: -162.620062 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.650 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.296486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579837 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.041 local terms energy: -167.930211 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.239283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344091 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.000 local terms energy: -154.318263 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -587.223290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514609 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.002 local terms energy: -150.382047 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -585.415852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647117 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.005 local terms energy: -145.116935 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.600 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -574.994449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215668 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -158.910 Base-Backbone interact. energy: 0.092 local terms energy: -155.740999 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.416 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -557.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396507 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.001 local terms energy: -146.896566 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -493.503537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019978 (E_RNA) where: Base-Base interactions energy: -376.779 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.113 local terms energy: -118.633144 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -481.278057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399014 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -137.417 Base-Backbone interact. energy: 1.414 local terms energy: -118.495390 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.924546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424809 (E_RNA) where: Base-Base interactions energy: -446.103 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.001 local terms energy: -168.320662 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -596.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232829 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.304277 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.881 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -588.297642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348174 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -153.980843 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.812494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905476 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -157.223181 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.615 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -569.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926792 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.007 local terms energy: -151.618734 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.801 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -588.426425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550045 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -166.660 Base-Backbone interact. energy: 1.658 local terms energy: -154.622186 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.891252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091765 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.285 local terms energy: -151.452412 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -571.311426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486259 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -142.473188 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -495.883214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451088 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.263 local terms energy: -128.697602 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -506.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865315 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -137.471 Base-Backbone interact. energy: 0.279 local terms energy: -135.969591 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665538 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.000 local terms energy: -164.545994 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.811 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -593.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257340 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -165.596986 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -593.580039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890701 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.008 local terms energy: -158.344609 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861063 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.004 local terms energy: -157.242221 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.480 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: 422 Temperature: 1.100000 Total energy: -567.832374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756450 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.009 local terms energy: -153.124177 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -588.933421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094127 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.002 local terms energy: -159.927781 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -48.374 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.171347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516498 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -149.419575 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -574.603076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783420 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.001 local terms energy: -154.655734 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.456 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -506.395474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.763634 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -137.967 Base-Backbone interact. energy: 2.187 local terms energy: -136.903282 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.842 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -490.021120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477736 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -141.536 Base-Backbone interact. energy: 4.128 local terms energy: -121.127207 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -615.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.673447 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.000 local terms energy: -171.303567 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.529477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113377 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.156 local terms energy: -166.076970 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822486 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -162.013 Base-Backbone interact. energy: 0.135 local terms energy: -162.541343 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.886 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -592.217175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515995 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.000 local terms energy: -160.484433 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.030 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -565.350991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473489 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.103 local terms energy: -147.761064 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -571.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792495 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.024 local terms energy: -150.881421 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -584.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767556 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -154.240653 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -561.558198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.779663 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.006 local terms energy: -142.140260 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -44.713 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -493.045190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.762304 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -146.073 Base-Backbone interact. energy: 5.444 local terms energy: -110.592238 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -3.994 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -475.083951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.267290 (E_RNA) where: Base-Base interactions energy: -343.254 where: short stacking energy: -125.640 Base-Backbone interact. energy: 1.566 local terms energy: -134.579395 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.678222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785828 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.000 local terms energy: -174.962101 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.494440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.745003 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.001 local terms energy: -165.544565 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592841 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -162.824978 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.658 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: 424 Temperature: 1.050000 Total energy: -576.361521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693628 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -158.294 Base-Backbone interact. energy: 2.334 local terms energy: -154.403320 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.342 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784548 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.005 local terms energy: -152.034286 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -572.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585195 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.214 local terms energy: -157.635726 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.672503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037328 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.152 local terms energy: -150.955647 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.213 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -575.375275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911280 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -148.072224 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -504.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044312 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -140.410 Base-Backbone interact. energy: 3.098 local terms energy: -131.026460 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -41.729 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -479.692397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.806598 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -126.302 Base-Backbone interact. energy: 1.215 local terms energy: -129.640072 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -616.783709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111142 (E_RNA) where: Base-Base interactions energy: -445.744 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.003 local terms energy: -171.364167 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -606.730640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144242 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.001 local terms energy: -163.663691 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -597.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.540299 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.039 local terms energy: -159.108195 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.608232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111797 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.596 local terms energy: -154.982066 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.218 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832935 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.012 local terms energy: -163.717053 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.099959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672511 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.297 local terms energy: -153.735934 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.267 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -566.106791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444465 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.238 local terms energy: -159.271477 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.178 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -572.502301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588213 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.004 local terms energy: -152.559819 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.664 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -503.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136610 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.226 local terms energy: -126.427727 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -39.148 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -472.082740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.339560 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.292 local terms energy: -129.141601 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -612.458327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503697 (E_RNA) where: Base-Base interactions energy: -448.443 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.001 local terms energy: -164.059488 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.676 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: 426 Temperature: 0.950000 Total energy: -603.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638520 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.004 local terms energy: -154.168737 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.352 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -590.377655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423017 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.003 local terms energy: -165.248469 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -594.777975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944533 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.046 local terms energy: -159.401706 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.885947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105402 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -145.122770 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.879 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -576.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858601 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.002 local terms energy: -155.558985 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.235327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490051 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.000 local terms energy: -141.531959 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.856 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -556.702908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274059 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -148.290809 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.747 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -489.947211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868102 (E_RNA) where: Base-Base interactions energy: -361.284 where: short stacking energy: -127.290 Base-Backbone interact. energy: 2.472 local terms energy: -132.056650 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -486.613439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455772 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -135.144 Base-Backbone interact. energy: 0.541 local terms energy: -125.912197 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.818347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094242 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.004 local terms energy: -161.851381 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.451 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.860664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393073 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.004 local terms energy: -159.039858 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.892 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214416 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.003 local terms energy: -158.506992 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.668370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831124 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.001 local terms energy: -155.631430 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.348 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -585.507506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806134 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.001 local terms energy: -157.992126 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.222 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -584.240552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296719 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.000 local terms energy: -154.833866 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -573.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675678 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -151.438 Base-Backbone interact. energy: 0.655 local terms energy: -163.263697 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -46.758 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -561.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645520 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.005 local terms energy: -143.335584 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.520 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -477.155914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.155914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.043837 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -133.793 Base-Backbone interact. energy: 0.581 local terms energy: -118.330312 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -495.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535613 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -136.600 Base-Backbone interact. energy: 0.199 local terms energy: -135.489584 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.908480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167009 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -170.426819 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.182 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -599.764837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837807 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.001 local terms energy: -156.367919 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.469 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128967 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.160 local terms energy: -161.246630 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -584.557806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744288 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.005 local terms energy: -153.613665 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.626151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184012 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.954354 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.769 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.247642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271278 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.006 local terms energy: -150.442770 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.267409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494007 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.001 local terms energy: -142.508504 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.078 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -553.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642210 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.001 local terms energy: -131.483639 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.932 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -494.717183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339240 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -130.206 Base-Backbone interact. energy: -1.198 local terms energy: -127.078208 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -479.443588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447658 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.150 local terms energy: -128.393522 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.428999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.428999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754392 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.123 local terms energy: -161.546225 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.803 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.403635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574470 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -165.360991 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383969 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.592 local terms energy: -157.948497 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.296 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992326 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.002 local terms energy: -156.982052 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001269 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.819718 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -584.195177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453318 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.123 local terms energy: -148.781191 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -50.463 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -571.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472419 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.207205 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.925 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -512.351277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.351277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375147 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.748 local terms energy: -140.733954 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -39.873 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -556.163024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600404 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.007 local terms energy: -144.953562 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -501.781657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319719 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -136.027 Base-Backbone interact. energy: 0.719 local terms energy: -126.269807 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -598.239281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301140 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.000 local terms energy: -158.145660 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -603.944158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308627 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.001 local terms energy: -168.735096 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -594.654093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922193 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.003 local terms energy: -157.387242 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297420 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.003 local terms energy: -157.444600 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -576.840424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111876 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.308 local terms energy: -144.439727 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -573.798724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071769 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.003 local terms energy: -138.374080 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -574.590421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016439 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.002 local terms energy: -144.459357 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -517.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284374 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.502 local terms energy: -136.576619 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -560.374914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627585 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.001 local terms energy: -138.511217 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -484.838971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948624 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -135.909 Base-Backbone interact. energy: 0.667 local terms energy: -135.138101 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -602.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617978 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.001 local terms energy: -160.944575 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -599.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273180 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.003 local terms energy: -154.851801 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -593.720641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.178231 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.123 local terms energy: -155.245198 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.075398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155962 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.568349 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -590.696302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157625 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.000 local terms energy: -153.952896 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.499120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722271 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -162.395 Base-Backbone interact. energy: 0.163 local terms energy: -142.711439 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -574.381097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599041 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -162.808795 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -567.132651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365900 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.486 local terms energy: -143.580627 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -519.403690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225462 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -141.204 Base-Backbone interact. energy: -1.320 local terms energy: -132.217347 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -491.664478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.867783 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.029 local terms energy: -129.317494 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) out arg RESULTS//1/H47-fe27cb59_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -604.155873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344990 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.003 local terms energy: -160.466508 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -597.767965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845128 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.428047 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.611 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.468554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573279 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.002 local terms energy: -151.915499 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.875901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131255 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.059 local terms energy: -163.838258 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -585.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096301 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.002 local terms energy: -147.090961 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -575.308084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662910 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.001 local terms energy: -149.662699 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.354 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085168 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.002 local terms energy: -145.229977 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -564.561532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794359 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.043 local terms energy: -150.897639 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -508.705640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556312 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.026 local terms energy: -142.774503 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -500.993297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236321 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.696 local terms energy: -137.859259 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.256822 (E_RNA) where: Base-Base interactions energy: -448.368 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.000 local terms energy: -158.888824 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -599.820215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.820215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994609 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.044 local terms energy: -164.480719 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.762 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: 433 Temperature: 1.000000 Total energy: -600.918235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943723 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.002 local terms energy: -163.032362 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -598.766200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887019 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -166.411 Base-Backbone interact. energy: 1.562 local terms energy: -166.292325 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.125 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430522 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.047 local terms energy: -154.389828 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.416 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -579.660543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236132 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.636 local terms energy: -153.318104 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -51.204 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: 433 Temperature: 1.200000 Total energy: -580.923396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498686 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.176 local terms energy: -154.382896 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -551.244867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742437 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.010 local terms energy: -140.330587 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -506.875798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908824 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -148.549 Base-Backbone interact. energy: 0.990 local terms energy: -123.481167 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -488.244014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068955 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -135.902 Base-Backbone interact. energy: 0.898 local terms energy: -121.754556 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)