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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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/H22-5dafe056/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H22-5dafe056/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUGUAUGCAUGUGU_ curr_seq: _ACACAUGCAUACACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUGUAUGCAUGUGU chainId: B, chainSeq: ACACAUGCAUACACACACACA 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: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 652.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273061 (E_RNA) where: Base-Base interactions energy: -4.125 where: short stacking energy: -4.125 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: 755.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -364.450356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.653306 (E_RNA) where: Base-Base interactions energy: -259.119 where: short stacking energy: -91.439 Base-Backbone interact. energy: 0.130 local terms energy: -119.193090 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -312.704941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.516325 (E_RNA) where: Base-Base interactions energy: -211.975 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.056 local terms energy: -110.871533 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -383.276508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.539867 (E_RNA) where: Base-Base interactions energy: -277.317 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.233 local terms energy: -114.842400 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 7.263 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -362.757602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.757602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136263 (E_RNA) where: Base-Base interactions energy: -258.480 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.321 local terms energy: -114.667111 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -326.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.479141 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -93.942 Base-Backbone interact. energy: -1.572 local terms energy: -99.209000 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 13.341 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.185596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.651487 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.190 local terms energy: -102.910173 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 18.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -293.633315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.633315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746460 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.618 local terms energy: -105.073521 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 25.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -297.350220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.350220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.049148 (E_RNA) where: Base-Base interactions energy: -213.078 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.325 local terms energy: -103.885679 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -273.002558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.326275 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -72.401 Base-Backbone interact. energy: 0.243 local terms energy: -97.570563 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 18.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -191.566807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.566807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.155430 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -60.496 Base-Backbone interact. energy: -1.540 local terms energy: -77.700788 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 29.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -389.074026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217052 (E_RNA) where: Base-Base interactions energy: -282.403 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.517 local terms energy: -113.658340 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 7.143 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -409.567718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.567718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.143338 (E_RNA) where: Base-Base interactions energy: -291.478 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.776 local terms energy: -125.889541 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -375.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240427 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.278 local terms energy: -124.332307 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -403.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.152354 (E_RNA) where: Base-Base interactions energy: -290.464 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.517 local terms energy: -125.337698 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -378.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.292538 (E_RNA) where: Base-Base interactions energy: -270.859 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.653 local terms energy: -127.824617 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -411.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205548 (E_RNA) where: Base-Base interactions energy: -300.450 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.297 local terms energy: -121.690883 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -327.727211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.061472 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.202 local terms energy: -104.884645 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 16.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -331.188556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354625 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -82.660 Base-Backbone interact. energy: 0.492 local terms energy: -100.612180 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -333.443420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.443420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.297013 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.401 local terms energy: -101.590572 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 18.854 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -322.274281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.697751 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.617 local terms energy: -104.643691 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -427.931523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.931523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.129102 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.917 local terms energy: -119.794038 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 5.198 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -427.419261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.623670 (E_RNA) where: Base-Base interactions energy: -306.382 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.119 local terms energy: -128.260603 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -419.088328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.088328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.447596 (E_RNA) where: Base-Base interactions energy: -305.748 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.278 local terms energy: -127.421378 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 14.359 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -435.383118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.383118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544596 (E_RNA) where: Base-Base interactions energy: -316.721 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.599 local terms energy: -126.224924 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 8.161 (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: 4 Temperature: 1.100000 Total energy: -403.058858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.239973 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.194 local terms energy: -119.539939 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 10.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -353.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216567 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.379 local terms energy: -108.249893 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 18.965 (S_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: 4 Temperature: 1.200000 Total energy: -366.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.852520 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.566 local terms energy: -125.933371 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -380.845179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.845179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.447860 (E_RNA) where: Base-Base interactions energy: -289.539 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.075 local terms energy: -102.834195 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -370.447852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728690 (E_RNA) where: Base-Base interactions energy: -279.704 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.313 local terms energy: -106.711930 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 16.281 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -354.455436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.455436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.832031 (E_RNA) where: Base-Base interactions energy: -276.004 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.372 local terms energy: -103.508425 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 21.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -445.547366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.547366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.783972 (E_RNA) where: Base-Base interactions energy: -320.263 where: short stacking energy: -120.703 Base-Backbone interact. energy: -0.377 local terms energy: -131.143755 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -481.096535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.844218 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.379 local terms energy: -133.686199 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -411.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.411206 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.070 local terms energy: -125.651524 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 14.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -492.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743742 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -129.809 Base-Backbone interact. energy: -1.190 local terms energy: -133.753637 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -448.503337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.503337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393034 (E_RNA) where: Base-Base interactions energy: -330.865 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.214 local terms energy: -122.314344 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -391.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.451824 (E_RNA) where: Base-Base interactions energy: -283.909 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.509 local terms energy: -118.640769 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -407.034411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.034411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.868447 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -119.965 Base-Backbone interact. energy: 2.231 local terms energy: -112.140886 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -499.094233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.094233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.795490 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.168 local terms energy: -119.815694 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -385.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.204231 (E_RNA) where: Base-Base interactions energy: -288.193 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.249 local terms energy: -108.762985 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -363.500810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.113364 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.759 local terms energy: -108.597851 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 13.613 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -486.163707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.163707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.099716 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.423 local terms energy: -138.674247 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -434.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.892437 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.224 local terms energy: -102.537784 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -493.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031083 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -129.062 Base-Backbone interact. energy: -1.034 local terms energy: -130.455311 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -410.249860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.249860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.618312 (E_RNA) where: Base-Base interactions energy: -293.547 where: short stacking energy: -118.450 Base-Backbone interact. energy: -1.014 local terms energy: -131.057452 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -443.561216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.561216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.946323 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.072 local terms energy: -133.064816 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -420.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116964 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.453 local terms energy: -132.354877 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -526.888110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095533 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.022 local terms energy: -132.130702 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -401.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.058381 (E_RNA) where: Base-Base interactions energy: -293.834 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.865 local terms energy: -116.359115 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -468.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.906909 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -137.377 Base-Backbone interact. energy: -1.066 local terms energy: -112.319926 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -385.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.367164 (E_RNA) where: Base-Base interactions energy: -277.083 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.413 local terms energy: -124.871126 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 17.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -476.179696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.179696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.574056 (E_RNA) where: Base-Base interactions energy: -345.075 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.201 local terms energy: -139.298166 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.195324 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.259 local terms energy: -131.572250 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -418.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.711089 (E_RNA) where: Base-Base interactions energy: -302.260 where: short stacking energy: -117.588 Base-Backbone interact. energy: -2.649 local terms energy: -122.802359 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 9.057 (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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.328787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379762 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -136.530 Base-Backbone interact. energy: 2.967 local terms energy: -131.981441 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -424.285145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.285145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234901 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -117.991 Base-Backbone interact. energy: 0.938 local terms energy: -125.732110 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -541.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941900 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.089 local terms energy: -138.995732 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -43.501 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -421.151623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.151623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.691100 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.237 local terms energy: -122.247411 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -492.144344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184512 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.155 local terms energy: -130.374346 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -443.248546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.635236 (E_RNA) where: Base-Base interactions energy: -328.544 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.612 local terms energy: -121.478881 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -401.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.362725 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.199 local terms energy: -122.519475 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 19.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.721126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846652 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.750 local terms energy: -139.306811 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -508.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.804341 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.808 local terms energy: -141.041151 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -419.047178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.047178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.190504 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.697 local terms energy: -126.507881 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -481.254357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.924390 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -126.550 Base-Backbone interact. energy: 0.959 local terms energy: -130.706216 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.877 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -564.598136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628869 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.104 local terms energy: -152.334805 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -437.622082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.622082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.325581 (E_RNA) where: Base-Base interactions energy: -324.527 where: short stacking energy: -128.310 Base-Backbone interact. energy: 1.396 local terms energy: -130.194342 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 15.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -492.834586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.834586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034567 (E_RNA) where: Base-Base interactions energy: -371.402 where: short stacking energy: -141.779 Base-Backbone interact. energy: 1.130 local terms energy: -130.762182 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -451.321071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969562 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -129.827 Base-Backbone interact. energy: 1.251 local terms energy: -127.179045 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -454.352859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.352859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774406 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -130.490 Base-Backbone interact. energy: 1.942 local terms energy: -117.284175 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -415.600547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.600547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.655918 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.986 local terms energy: -114.035344 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -495.480271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931302 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.442 local terms energy: -144.840281 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -509.653966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.702333 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.673 local terms energy: -132.285110 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -434.960207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959815 (E_RNA) where: Base-Base interactions energy: -331.650 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.900 local terms energy: -109.409253 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -29.543 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: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -562.872020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136002 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.074 local terms energy: -154.335474 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.193 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -477.730129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.730129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.468706 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.368 local terms energy: -132.172999 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -502.298189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.298189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104638 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.151 local terms energy: -140.472849 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -433.746851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.746851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410200 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.424 local terms energy: -123.359083 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -490.959502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.041156 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.192 local terms energy: -135.212175 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.501 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -464.324020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.324020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.357621 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -133.190 Base-Backbone interact. energy: 2.664 local terms energy: -129.108724 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -435.828836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.828836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.244132 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.465 local terms energy: -111.403430 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -539.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380730 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.673 local terms energy: -149.360445 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534720 (E_RNA) where: Base-Base interactions energy: -356.706 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.824 local terms energy: -135.005278 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -36.266 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -572.288197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436949 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.070 local terms energy: -154.331610 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -439.712464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.712464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.618599 (E_RNA) where: Base-Base interactions energy: -333.951 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.457 local terms energy: -115.210702 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -519.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186652 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.110 local terms energy: -140.654736 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -459.707232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.707232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.838351 (E_RNA) where: Base-Base interactions energy: -326.248 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.082 local terms energy: -138.507854 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -500.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425067 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -137.088 Base-Backbone interact. energy: 6.727 local terms energy: -152.090744 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -441.553726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.553726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161643 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -125.879 Base-Backbone interact. energy: -1.082 local terms energy: -122.048163 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.399817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928753 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.233 local terms energy: -113.074247 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -452.653422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.653422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564282 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.478 local terms energy: -121.100746 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -537.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468610 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.728 local terms energy: -147.944679 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -582.939849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588106 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.136 local terms energy: -165.554076 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -45.623 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -468.026089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.026089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.721810 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.755 local terms energy: -143.263114 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 8.696 (S_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: 11 Temperature: 1.050000 Total energy: -534.677990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578117 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.271 local terms energy: -146.772790 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -434.356345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939988 (E_RNA) where: Base-Base interactions energy: -324.350 where: short stacking energy: -124.820 Base-Backbone interact. energy: -1.486 local terms energy: -124.104378 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -503.782165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256480 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -131.379 Base-Backbone interact. energy: -1.729 local terms energy: -140.186471 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -473.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.839536 (E_RNA) where: Base-Base interactions energy: -355.394 where: short stacking energy: -135.186 Base-Backbone interact. energy: 1.585 local terms energy: -123.030945 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -476.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666215 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.683 local terms energy: -131.501368 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -411.782685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.782685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.126352 (E_RNA) where: Base-Base interactions energy: -312.158 where: short stacking energy: -117.220 Base-Backbone interact. energy: -1.065 local terms energy: -111.903475 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -453.268919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858876 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -124.932 Base-Backbone interact. energy: -1.040 local terms energy: -129.026148 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -590.230475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475715 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.050 local terms energy: -167.916098 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -46.888 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -529.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496408 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -144.423 Base-Backbone interact. energy: -1.036 local terms energy: -147.100810 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -536.085269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452165 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.119 local terms energy: -149.343758 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -472.921391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.921391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024369 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.735 local terms energy: -146.331730 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -517.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403060 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.465 local terms energy: -147.137385 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -413.178523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.717239 (E_RNA) where: Base-Base interactions energy: -325.258 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.965 local terms energy: -103.493990 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 16.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -484.327917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910267 (E_RNA) where: Base-Base interactions energy: -355.098 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.452 local terms energy: -136.360474 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 7.582 (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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -499.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974294 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.126 local terms energy: -123.683745 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -466.294803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.294803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.787577 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.778 local terms energy: -130.739887 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 8.493 (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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -414.363171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.363171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.560542 (E_RNA) where: Base-Base interactions energy: -308.165 where: short stacking energy: -111.656 Base-Backbone interact. energy: 9.924 local terms energy: -121.319821 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -587.103508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330801 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.113 local terms energy: -151.435070 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -542.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216341 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.315 local terms energy: -146.759157 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.704 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -523.716400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194525 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.540 local terms energy: -131.106596 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -536.630914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256724 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.391 local terms energy: -145.818436 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -471.749429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.749429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692673 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -132.194 Base-Backbone interact. energy: -1.315 local terms energy: -129.851569 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -488.396122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.396122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123520 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.483 local terms energy: -142.400943 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -395.372872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.372872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960045 (E_RNA) where: Base-Base interactions energy: -288.439 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.246 local terms energy: -120.274803 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -504.197417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886584 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -137.949 Base-Backbone interact. energy: -1.293 local terms energy: -133.449140 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -457.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.779270 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.837 local terms energy: -132.773855 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -414.249231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.249231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.971688 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.585 local terms energy: -118.625567 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 8.722 (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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -590.941900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001101 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.437 local terms energy: -161.227957 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.153015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728614 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.029 local terms energy: -138.224799 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -528.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507175 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.608 local terms energy: -158.058287 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -556.863919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990438 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -156.137 Base-Backbone interact. energy: -1.280 local terms energy: -138.339935 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.390 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -503.775497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.775497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125635 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.879 local terms energy: -127.121570 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841559 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.988 local terms energy: -125.283762 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -507.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.795196 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.045 local terms energy: -137.527070 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -394.061543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.061543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235049 (E_RNA) where: Base-Base interactions energy: -286.060 where: short stacking energy: -107.199 Base-Backbone interact. energy: -1.197 local terms energy: -123.978030 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 17.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -485.837858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.837858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671393 (E_RNA) where: Base-Base interactions energy: -365.376 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.466 local terms energy: -127.829068 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -401.214860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.214860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.918868 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -110.798 Base-Backbone interact. energy: -1.033 local terms energy: -120.758180 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -590.376160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480619 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.009 local terms energy: -160.537999 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -549.994747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.994747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.706412 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -147.688 Base-Backbone interact. energy: 0.256 local terms energy: -156.569158 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -533.288530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363723 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.050 local terms energy: -134.961970 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -39.228 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -567.803267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195486 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.286 local terms energy: -149.957435 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.738125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808295 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -135.579 Base-Backbone interact. energy: -1.587 local terms energy: -130.573014 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -500.666305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157868 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.038 local terms energy: -127.582220 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.791 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -479.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.983910 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.690 local terms energy: -136.333578 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -489.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343723 (E_RNA) where: Base-Base interactions energy: -344.972 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.578 local terms energy: -147.793874 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -422.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.289427 (E_RNA) where: Base-Base interactions energy: -322.811 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.605 local terms energy: -112.873584 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -378.930116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.727279 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.762 local terms energy: -108.462295 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -586.125783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280374 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.170 local terms energy: -156.383527 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -556.454200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702163 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -154.848 Base-Backbone interact. energy: 2.160 local terms energy: -147.853535 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -586.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527347 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.558 local terms energy: -157.155656 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -44.193 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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -537.733441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811375 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.109 local terms energy: -140.113737 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -513.266428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864339 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.762 local terms energy: -134.980574 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -486.510187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.510187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100503 (E_RNA) where: Base-Base interactions energy: -357.566 where: short stacking energy: -134.542 Base-Backbone interact. energy: 0.817 local terms energy: -136.351788 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -481.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575977 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -136.482 Base-Backbone interact. energy: 0.372 local terms energy: -128.063198 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -459.721700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.934443 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -125.828 Base-Backbone interact. energy: -1.164 local terms energy: -124.936880 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.383 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: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -385.565674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.371631 (E_RNA) where: Base-Base interactions energy: -275.648 where: short stacking energy: -113.235 Base-Backbone interact. energy: 0.197 local terms energy: -125.920695 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 15.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -434.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.545319 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -124.530 Base-Backbone interact. energy: 3.463 local terms energy: -115.019142 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -591.107686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408493 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.209 local terms energy: -151.645205 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -44.991 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: 17 Temperature: 0.950000 Total energy: -581.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783208 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.498 local terms energy: -151.248119 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -551.189570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.189570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313853 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -150.461 Base-Backbone interact. energy: 0.415 local terms energy: -149.040128 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.486 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -535.266135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472135 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.102 local terms energy: -149.990769 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.858037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343253 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.552 local terms energy: -136.713119 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 1.485 (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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -488.921542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266761 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.168 local terms energy: -132.048263 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 3.345 (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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -476.207789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817792 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.909 local terms energy: -130.324510 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -456.904355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.904355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239860 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -138.957 Base-Backbone interact. energy: -1.629 local terms energy: -119.003909 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -416.823038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.823038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452754 (E_RNA) where: Base-Base interactions energy: -315.349 where: short stacking energy: -120.192 Base-Backbone interact. energy: 0.716 local terms energy: -110.819686 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -425.467259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274939 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -110.022 Base-Backbone interact. energy: -0.326 local terms energy: -111.437347 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -592.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561736 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.121 local terms energy: -157.490586 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -44.768 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -582.662825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747577 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.566 local terms energy: -152.819755 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -44.114 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -543.866065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192265 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.090 local terms energy: -140.476818 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -41.129 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -547.426548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328967 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.509 local terms energy: -148.756492 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -489.775474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730235 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -137.816 Base-Backbone interact. energy: 1.635 local terms energy: -125.936284 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -513.070044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392878 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -142.509 Base-Backbone interact. energy: -0.094 local terms energy: -127.305774 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -464.455909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.455909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.053238 (E_RNA) where: Base-Base interactions energy: -339.973 where: short stacking energy: -131.091 Base-Backbone interact. energy: 2.109 local terms energy: -130.189005 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -471.710543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025072 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.964 local terms energy: -118.900597 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -398.643521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358570 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.332 local terms energy: -111.063387 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 9.715 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -435.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206005 (E_RNA) where: Base-Base interactions energy: -324.324 where: short stacking energy: -121.655 Base-Backbone interact. energy: -0.074 local terms energy: -114.808194 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -585.674473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838819 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -168.098 Base-Backbone interact. energy: 0.197 local terms energy: -153.151838 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.031 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: 19 Temperature: 0.950000 Total energy: -583.557298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043580 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.290 local terms energy: -156.923101 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.330 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -560.805969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488572 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.043 local terms energy: -144.243910 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -544.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329476 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.501 local terms energy: -145.886499 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -493.053194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809094 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -137.620 Base-Backbone interact. energy: 0.286 local terms energy: -125.390115 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -523.063152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476201 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.176 local terms energy: -143.702809 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.199274 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.471 local terms energy: -134.767694 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 9.948 (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: 19 Temperature: 1.250000 Total energy: -460.651844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.651844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947962 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -131.262 Base-Backbone interact. energy: -1.049 local terms energy: -121.042212 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -397.343331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785331 (E_RNA) where: Base-Base interactions energy: -295.189 where: short stacking energy: -117.430 Base-Backbone interact. energy: -1.219 local terms energy: -113.376971 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -414.324761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.324761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.221937 (E_RNA) where: Base-Base interactions energy: -298.819 where: short stacking energy: -121.069 Base-Backbone interact. energy: 0.281 local terms energy: -128.683042 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -596.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534626 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.244 local terms energy: -162.549032 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -47.949 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -592.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141255 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.169 local terms energy: -159.206935 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.019 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: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -539.551847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024764 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.034 local terms energy: -150.904220 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -548.847290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094648 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.204 local terms energy: -135.066421 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -42.099 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -511.291120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.291120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.767168 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.427 local terms energy: -137.044452 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -479.926000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800904 (E_RNA) where: Base-Base interactions energy: -365.651 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.797 local terms energy: -116.352846 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.825874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.825874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788206 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.921 local terms energy: -127.036700 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -464.653163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.653163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032567 (E_RNA) where: Base-Base interactions energy: -353.391 where: short stacking energy: -133.050 Base-Backbone interact. energy: 2.324 local terms energy: -119.966287 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -439.430560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.430560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157126 (E_RNA) where: Base-Base interactions energy: -326.969 where: short stacking energy: -133.627 Base-Backbone interact. energy: -1.055 local terms energy: -118.133552 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -395.867399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.867399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.596531 (E_RNA) where: Base-Base interactions energy: -303.709 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.566 local terms energy: -103.321341 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 11.729 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -599.856522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976705 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -164.510 Base-Backbone interact. energy: 0.051 local terms energy: -165.794150 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -585.346069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.346069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621526 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.141 local terms energy: -157.495855 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -550.912926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237937 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.201 local terms energy: -149.312873 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.480 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -553.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215012 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.292 local terms energy: -148.975025 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -39.957 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -515.028302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111746 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.148 local terms energy: -133.205075 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -44.003 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -490.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010117 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -134.196 Base-Backbone interact. energy: 0.047 local terms energy: -131.269344 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -496.326503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142732 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -133.125 Base-Backbone interact. energy: -1.386 local terms energy: -142.565243 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -457.607670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.316707 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -126.556 Base-Backbone interact. energy: 1.964 local terms energy: -132.774175 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -446.606853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.606853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443553 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.809 local terms energy: -122.593071 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -381.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.845956 (E_RNA) where: Base-Base interactions energy: -285.865 where: short stacking energy: -108.813 Base-Backbone interact. energy: -2.184 local terms energy: -107.796937 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 14.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -592.188410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425198 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.292 local terms energy: -156.817098 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -580.317099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529699 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.295 local terms energy: -163.063094 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -562.345811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732942 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.128 local terms energy: -146.655029 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -45.884 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -540.841556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861122 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.157 local terms energy: -144.926430 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 1.020 (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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -528.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.212611 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.190 local terms energy: -134.756180 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -478.868326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.868326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783275 (E_RNA) where: Base-Base interactions energy: -349.571 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.071 local terms energy: -136.140667 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -458.711241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.711241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.095323 (E_RNA) where: Base-Base interactions energy: -337.145 where: short stacking energy: -134.599 Base-Backbone interact. energy: -1.355 local terms energy: -127.595961 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 7.384 (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: 22 Temperature: 1.250000 Total energy: -482.960510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073298 (E_RNA) where: Base-Base interactions energy: -363.561 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.288 local terms energy: -121.223760 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -457.007687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.007687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.719950 (E_RNA) where: Base-Base interactions energy: -341.563 where: short stacking energy: -135.343 Base-Backbone interact. energy: 0.347 local terms energy: -122.504885 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -415.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.815656 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.251 local terms energy: -121.571951 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 15.408 (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: 23 Temperature: 0.900000 Total energy: -587.207605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310633 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.262 local terms energy: -159.394181 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.284 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -561.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766469 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.258 local terms energy: -163.495947 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -575.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556133 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.196 local terms energy: -150.723459 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.551 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -532.550006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.550006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812825 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.119 local terms energy: -147.601646 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -520.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.071200 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.507 local terms energy: -122.606501 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -480.372204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.372204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060542 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -142.739 Base-Backbone interact. energy: 0.326 local terms energy: -120.295366 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -490.791357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.207327 (E_RNA) where: Base-Base interactions energy: -363.515 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.386 local terms energy: -129.306838 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -477.413454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737138 (E_RNA) where: Base-Base interactions energy: -355.539 where: short stacking energy: -130.197 Base-Backbone interact. energy: -1.249 local terms energy: -122.949234 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.871 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -443.308757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.308757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.820752 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.434 local terms energy: -127.619347 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -409.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.928121 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.082 local terms energy: -101.112680 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.849046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005513 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.195 local terms energy: -158.272705 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -555.629003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139749 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -146.714 Base-Backbone interact. energy: 0.018 local terms energy: -154.654476 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -574.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572426 (E_RNA) where: Base-Base interactions energy: -429.565 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.025 local terms energy: -144.982505 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.381 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.175910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805919 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.240 local terms energy: -140.671915 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -537.975087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095723 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.031 local terms energy: -146.516280 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -480.218678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178730 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.117 local terms energy: -132.154250 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -463.640786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.901999 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.628 local terms energy: -133.284173 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -441.828200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.677052 (E_RNA) where: Base-Base interactions energy: -332.128 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.405 local terms energy: -120.144427 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -473.720822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680128 (E_RNA) where: Base-Base interactions energy: -351.330 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.799 local terms energy: -125.550752 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -416.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.077998 (E_RNA) where: Base-Base interactions energy: -320.863 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.535 local terms energy: -102.679643 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -594.091152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278082 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.236 local terms energy: -156.903229 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -580.036702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170593 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -160.204 Base-Backbone interact. energy: 0.751 local terms energy: -158.139944 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -584.627027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768781 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.009 local terms energy: -155.550920 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.643365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.643365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883630 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.124 local terms energy: -136.590068 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.121102 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.091 local terms energy: -150.403673 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 6.693 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -470.764064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.764064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.652656 (E_RNA) where: Base-Base interactions energy: -343.102 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.299 local terms energy: -135.251034 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -477.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922514 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.073 local terms energy: -129.595193 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -479.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.632316 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -140.802 Base-Backbone interact. energy: 0.591 local terms energy: -133.418547 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -464.798447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.025767 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.297 local terms energy: -115.567719 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -419.306856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.306856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.906209 (E_RNA) where: Base-Base interactions energy: -307.386 where: short stacking energy: -113.113 Base-Backbone interact. energy: -1.636 local terms energy: -119.883764 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -592.744359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166021 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.002 local terms energy: -160.752169 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394184 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.169 local terms energy: -161.786693 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -551.088463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285980 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.296 local terms energy: -142.201247 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -582.294589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680495 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.239 local terms energy: -157.396498 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.456 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: 26 Temperature: 1.100000 Total energy: -522.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285317 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.163 local terms energy: -146.664554 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -475.259968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.367568 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.344 local terms energy: -148.402455 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 12.108 (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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -488.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258736 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.458 local terms energy: -135.075820 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -454.110645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.110645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.049141 (E_RNA) where: Base-Base interactions energy: -330.524 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.383 local terms energy: -134.142285 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.813974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.813974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.954554 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -129.289 Base-Backbone interact. energy: -1.204 local terms energy: -113.055950 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -510.645747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.645747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014215 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.727 local terms energy: -122.988133 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -591.732673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966205 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.004 local terms energy: -158.050193 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229538 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.153 local terms energy: -160.789621 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -45.569 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -549.460914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860053 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -149.937 Base-Backbone interact. energy: 0.112 local terms energy: -137.160772 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -592.554198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.731516 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.006 local terms energy: -162.061369 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.798230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094973 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.260 local terms energy: -132.114669 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -498.965284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.965284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161621 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.170 local terms energy: -133.049012 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -464.734995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080645 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.305 local terms energy: -134.274779 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 8.346 (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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -457.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211078 (E_RNA) where: Base-Base interactions energy: -344.448 where: short stacking energy: -133.420 Base-Backbone interact. energy: 0.090 local terms energy: -124.853135 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -465.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.759731 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.372 local terms energy: -137.407836 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -516.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712420 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.980 local terms energy: -128.762330 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -44.895 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.745310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144712 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.042 local terms energy: -158.189298 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -587.847524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.847524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.097761 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.058 local terms energy: -152.617724 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.444 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: 28 Temperature: 1.000000 Total energy: -594.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400599 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.012 local terms energy: -165.802918 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -553.465231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892262 (E_RNA) where: Base-Base interactions energy: -400.677 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.043 local terms energy: -153.172752 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.610098 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.168 local terms energy: -140.242985 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -493.275556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.502327 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -129.702 Base-Backbone interact. energy: 1.488 local terms energy: -137.247250 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -468.950886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415868 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -135.916 Base-Backbone interact. energy: 0.344 local terms energy: -114.927008 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -469.822722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.822722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.526625 (E_RNA) where: Base-Base interactions energy: -355.338 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.384 local terms energy: -120.804016 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -524.645903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431402 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.249 local terms energy: -135.773085 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -49.158 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -448.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.820675 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -125.864 Base-Backbone interact. energy: -1.027 local terms energy: -120.179190 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -592.477428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538717 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.597 local terms energy: -163.611042 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -595.031916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183734 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -161.498 Base-Backbone interact. energy: 0.479 local terms energy: -164.423700 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -578.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057916 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.221 local terms energy: -158.060614 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -524.419081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726925 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -140.433 Base-Backbone interact. energy: 0.883 local terms energy: -143.092178 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 5.308 (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: 29 Temperature: 1.100000 Total energy: -543.976606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357450 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.108 local terms energy: -137.130818 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -44.262 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -512.708050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399666 (E_RNA) where: Base-Base interactions energy: -369.283 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.134 local terms energy: -143.983425 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -38.865 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -466.257434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.257434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987781 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.671 local terms energy: -125.185282 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 11.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -533.972337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641598 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.021 local terms energy: -142.648308 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -451.968013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.968013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768703 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.189 local terms energy: -119.071501 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -433.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.308551 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.835 local terms energy: -125.221819 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 11.420 (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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -588.637153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893497 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.082 local terms energy: -158.823053 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -598.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134132 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.001 local terms energy: -160.067837 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.990 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.260611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115774 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.171 local terms energy: -142.321118 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -579.656929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028960 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.012 local terms energy: -156.380559 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -548.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005790 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.028 local terms energy: -149.411480 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -504.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145487 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.118 local terms energy: -136.399499 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -549.734053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.734053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804074 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.003 local terms energy: -140.258124 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -44.353 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -460.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.711743 (E_RNA) where: Base-Base interactions energy: -343.684 where: short stacking energy: -125.561 Base-Backbone interact. energy: 0.896 local terms energy: -125.923970 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 8.269 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -467.320361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.917470 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -126.375 Base-Backbone interact. energy: 1.686 local terms energy: -128.431428 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -410.025569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.841737 (E_RNA) where: Base-Base interactions energy: -316.844 where: short stacking energy: -121.322 Base-Backbone interact. energy: 0.466 local terms energy: -101.463892 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -584.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133114 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.184 local terms energy: -161.153374 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.747 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -598.924489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151499 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -170.422 Base-Backbone interact. energy: 0.660 local terms energy: -163.091972 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -544.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749789 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.249 local terms energy: -142.587249 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -42.566 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -574.618742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997646 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.001 local terms energy: -157.390806 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -554.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973501 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.103 local terms energy: -137.879570 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -549.716338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370608 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.001 local terms energy: -139.106383 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -46.454 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -516.453976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300575 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.178 local terms energy: -140.121047 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -459.991328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.228017 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.373 local terms energy: -133.168728 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 7.237 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -433.253443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.253443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.118388 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -123.851 Base-Backbone interact. energy: 0.857 local terms energy: -114.974532 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 9.865 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -444.124234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.230956 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.691 local terms energy: -130.664743 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372231 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.003 local terms energy: -165.603908 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -579.598887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734765 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.060 local terms energy: -151.079209 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -46.719 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -593.759850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.759850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875767 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.379504 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -551.474739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945420 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.252 local terms energy: -146.557695 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -562.216253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305889 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.211 local terms energy: -145.145062 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -557.910607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.155978 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -157.637 Base-Backbone interact. energy: 1.982 local terms energy: -142.922578 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -506.135028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347328 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.054 local terms energy: -136.683357 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -473.824468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.824468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.841940 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.786 local terms energy: -131.678971 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -445.989395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776983 (E_RNA) where: Base-Base interactions energy: -342.043 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.608 local terms energy: -110.125802 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 6.788 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -425.497199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.497199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683759 (E_RNA) where: Base-Base interactions energy: -320.216 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.168 local terms energy: -114.525543 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.964375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.964375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008228 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -170.384 Base-Backbone interact. energy: 1.721 local terms energy: -169.336688 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -606.521102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671860 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.080 local terms energy: -172.068123 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.375 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -582.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687340 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.108 local terms energy: -151.133299 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -46.466 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: 33 Temperature: 1.050000 Total energy: -567.059908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489987 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.217 local terms energy: -158.140902 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -541.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496978 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.302 local terms energy: -134.467875 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -42.599 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -566.130104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358383 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -158.805 Base-Backbone interact. energy: 3.010 local terms energy: -152.569390 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.100 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -496.111388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.979624 (E_RNA) where: Base-Base interactions energy: -376.591 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.890 local terms energy: -120.499018 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -474.027569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.988586 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.100 local terms energy: -113.688113 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -465.998617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007231 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -128.578 Base-Backbone interact. energy: -1.293 local terms energy: -124.788779 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 8.009 (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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -427.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.406906 (E_RNA) where: Base-Base interactions energy: -317.262 where: short stacking energy: -116.311 Base-Backbone interact. energy: 0.051 local terms energy: -115.195422 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -604.710126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985448 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -173.509516 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -597.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090830 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -168.223 Base-Backbone interact. energy: 0.612 local terms energy: -160.500709 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -577.511657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646655 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.000 local terms energy: -163.458385 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -571.174739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.905220 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.161 local terms energy: -153.443323 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -46.126 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -569.131687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634894 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.010 local terms energy: -161.474526 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -550.750754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312553 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.433 local terms energy: -151.390120 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.603 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -501.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535684 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -130.663 Base-Backbone interact. energy: 3.483 local terms energy: -131.667938 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -480.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.886481 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -132.189 Base-Backbone interact. energy: 3.790 local terms energy: -129.733480 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -459.659999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.659999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.363816 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -133.296 Base-Backbone interact. energy: 4.024 local terms energy: -115.453044 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -451.239777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.239777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.467033 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.383 local terms energy: -113.756619 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -604.946400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201085 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -172.482600 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -49.911 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -597.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505691 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -167.133 Base-Backbone interact. energy: 0.209 local terms energy: -164.833656 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -591.931485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074194 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -161.207 Base-Backbone interact. energy: 0.860 local terms energy: -159.967829 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.008 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -578.021982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374977 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.128 local terms energy: -163.474064 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.120 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -559.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992166 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.261 local terms energy: -143.036461 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.912 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -497.158109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565892 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.014 local terms energy: -132.150581 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -529.672859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873225 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.282 local terms energy: -140.767033 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -500.353460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799736 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -140.086 Base-Backbone interact. energy: 1.444 local terms energy: -140.729470 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -460.524102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.755630 (E_RNA) where: Base-Base interactions energy: -352.440 where: short stacking energy: -133.199 Base-Backbone interact. energy: 2.036 local terms energy: -118.351561 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -431.027073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.027073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841554 (E_RNA) where: Base-Base interactions energy: -331.244 where: short stacking energy: -126.325 Base-Backbone interact. energy: -1.820 local terms energy: -104.019947 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -607.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595770 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -166.046431 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.415 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.543443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896107 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.005 local terms energy: -171.943343 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -582.479785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647549 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -164.000 Base-Backbone interact. energy: 6.953 local terms energy: -166.741269 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -53.226 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -574.465451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593184 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.004 local terms energy: -161.510917 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -563.159948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.533606 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.346 local terms energy: -149.094277 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -492.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629556 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.098 local terms energy: -124.711358 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -548.746652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.917856 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.263 local terms energy: -146.782831 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -502.880225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438364 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -134.816 Base-Backbone interact. energy: 0.995 local terms energy: -136.403750 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -456.717586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217593 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.565 local terms energy: -109.478575 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -441.808584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.808584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.006864 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -131.993 Base-Backbone interact. energy: 0.001 local terms energy: -115.509500 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.741271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802264 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.045 local terms energy: -168.211286 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -592.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476196 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.485255 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -592.903047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183409 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.045 local terms energy: -164.573097 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -568.806726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252898 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.007 local terms energy: -150.956036 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -567.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685831 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.130 local terms energy: -147.986056 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.896 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -556.151748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716524 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.886 local terms energy: -148.649830 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -504.967911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.292750 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.082 local terms energy: -134.456897 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.591 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -515.600415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416459 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -137.738 Base-Backbone interact. energy: 0.427 local terms energy: -137.847920 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -440.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.136096 (E_RNA) where: Base-Base interactions energy: -314.233 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.082 local terms energy: -136.392845 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -456.870122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.225216 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.656 local terms energy: -127.092250 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 7.355 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -601.780693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957856 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.006 local terms energy: -162.622306 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -603.976706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102486 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.041 local terms energy: -175.066817 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -575.014495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172194 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.002 local terms energy: -147.954278 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -584.560581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145819 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.027 local terms energy: -159.310661 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -561.599978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097772 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.196 local terms energy: -144.798342 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -572.061222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316613 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.295 local terms energy: -152.320974 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -526.867517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585581 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.170 local terms energy: -136.753884 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.842 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -502.666584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423932 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.143 local terms energy: -130.163090 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -453.009240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.996527 (E_RNA) where: Base-Base interactions energy: -338.088 where: short stacking energy: -133.745 Base-Backbone interact. energy: 0.191 local terms energy: -121.099241 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -433.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088624 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -117.349 Base-Backbone interact. energy: -2.720 local terms energy: -123.216519 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791585 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.578 local terms energy: -167.870565 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -595.849897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047650 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.002 local terms energy: -165.147417 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.723 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.269911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538929 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.001 local terms energy: -158.773945 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -574.540891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821279 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.073 local terms energy: -155.648058 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -575.874231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105141 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.042 local terms energy: -159.811302 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -534.502076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063759 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -148.883 Base-Backbone interact. energy: 2.551 local terms energy: -145.628425 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -543.552510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.552510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828388 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.419 local terms energy: -142.352072 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -501.788851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659614 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -138.225 Base-Backbone interact. energy: 1.195 local terms energy: -134.023518 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -466.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.755207 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.695 local terms energy: -131.553448 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 5.840 (S_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: 39 Temperature: 1.350000 Total energy: -431.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.825247 (E_RNA) where: Base-Base interactions energy: -317.813 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.543 local terms energy: -120.469803 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -603.429066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600687 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.961166 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -593.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645012 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.002 local terms energy: -162.654638 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.805 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -577.104047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258906 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.003 local terms energy: -154.044933 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -576.071333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178415 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.204 local terms energy: -155.678624 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -579.957690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041388 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.334 local terms energy: -155.841871 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -523.967647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.177410 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.522 local terms energy: -137.522946 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -543.440327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881558 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -151.192 Base-Backbone interact. energy: -1.426 local terms energy: -136.494054 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -495.084764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.975124 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -140.414 Base-Backbone interact. energy: 2.085 local terms energy: -123.364587 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 2.890 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -451.519664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.150309 (E_RNA) where: Base-Base interactions energy: -334.437 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.356 local terms energy: -122.357266 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.504519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.504519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.189213 (E_RNA) where: Base-Base interactions energy: -307.956 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.400 local terms energy: -125.833202 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -603.657539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889039 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.316 local terms energy: -162.620149 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.306 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -596.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953153 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -169.728024 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -588.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.641915 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -154.500904 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.441 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -580.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583339 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.128 local terms energy: -161.351722 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -571.546989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014191 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.232 local terms energy: -156.694288 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -560.121961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.178078 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.580 local terms energy: -145.509085 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -530.098853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500226 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.240 local terms energy: -148.181705 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -511.295186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.295186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936217 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.791 local terms energy: -139.525990 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.928 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -436.536775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.536775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574820 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.484 local terms energy: -120.188136 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -407.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154391 (E_RNA) where: Base-Base interactions energy: -296.591 where: short stacking energy: -124.234 Base-Backbone interact. energy: -0.040 local terms energy: -122.232751 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -596.488079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701341 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.004 local terms energy: -161.380964 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.641 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -596.651227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045231 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.166 local terms energy: -161.153481 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -602.112154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209221 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.042 local terms energy: -166.457809 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -586.655367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122793 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.037 local terms energy: -158.301933 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -565.727299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025460 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.333 local terms energy: -146.282706 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.126027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942699 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.451 local terms energy: -143.978327 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -515.440736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915466 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -141.295 Base-Backbone interact. energy: 0.481 local terms energy: -134.119787 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -504.167219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643672 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.851 local terms energy: -132.328037 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -430.722092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.722092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.938590 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.003 local terms energy: -111.419993 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -433.571963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.571963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673979 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -120.125 Base-Backbone interact. energy: -1.164 local terms energy: -124.234148 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -600.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757183 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.284 local terms energy: -165.192782 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -589.335782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685823 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.002 local terms energy: -156.182096 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.083 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -603.684460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952747 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.122 local terms energy: -168.819183 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123940 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.281301 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -563.126854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219725 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -161.175 Base-Backbone interact. energy: 1.274 local terms energy: -140.231284 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -549.075230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222259 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.200 local terms energy: -141.718661 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -522.693990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.693990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116638 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.721 local terms energy: -131.233784 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.762 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -501.159893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.345461 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.071 local terms energy: -139.720065 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -443.489502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.489502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.775659 (E_RNA) where: Base-Base interactions energy: -327.952 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.021 local terms energy: -123.802436 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -462.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.277539 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -128.382 Base-Backbone interact. energy: -1.430 local terms energy: -129.359192 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -603.197902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470518 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.239 local terms energy: -166.435393 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -605.914472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061984 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.002 local terms energy: -167.163839 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -588.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794917 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.191 local terms energy: -158.846529 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.861 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -574.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222785 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.005 local terms energy: -143.319231 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -557.274397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559845 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -149.925 Base-Backbone interact. energy: -1.145 local terms energy: -148.097182 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -553.654261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998688 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.421 local terms energy: -144.648844 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -511.022092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045758 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.448 local terms energy: -137.996115 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -524.728975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.728975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.399576 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.246 local terms energy: -138.250753 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -42.148 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -449.960351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.951032 (E_RNA) where: Base-Base interactions energy: -333.325 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.599 local terms energy: -123.606358 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -447.190061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.190061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.773658 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.098 local terms energy: -142.037744 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -602.713345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908649 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.468828 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -48.865 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.577111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696752 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.158 local terms energy: -162.049124 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.620 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -595.785733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115450 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.002 local terms energy: -165.867644 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -590.015345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443371 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.463932 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.378 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -563.760840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078512 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.539 local terms energy: -144.920959 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -44.515 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -554.671160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176712 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.448 local terms energy: -145.563365 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -533.166227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637614 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.660 local terms energy: -147.900432 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -515.702898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667661 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.356 local terms energy: -140.315647 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.570 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: 45 Temperature: 1.300000 Total energy: -457.115423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.115423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.355088 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.671 local terms energy: -128.279558 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -465.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961564 (E_RNA) where: Base-Base interactions energy: -348.900 where: short stacking energy: -124.118 Base-Backbone interact. energy: -1.097 local terms energy: -117.964490 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.719 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.484171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084563 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.000 local terms energy: -167.946428 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.900 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.183247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402906 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -162.074579 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.719511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751697 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.008 local terms energy: -162.931683 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -586.925339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180352 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.005 local terms energy: -160.185512 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -564.016753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702278 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.541 local terms energy: -152.299780 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -566.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087249 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.362 local terms energy: -139.908950 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -523.249510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.249510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.066122 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.117 local terms energy: -132.665125 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -515.671256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002603 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.183 local terms energy: -128.877846 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.947 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -452.625192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.625192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.296628 (E_RNA) where: Base-Base interactions energy: -342.915 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.970 local terms energy: -113.410931 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -449.868669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.868669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147373 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -128.570 Base-Backbone interact. energy: -0.219 local terms energy: -118.379160 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -31.969 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497592 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -170.847002 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.007909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041115 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.002 local terms energy: -168.784422 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -590.252207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538481 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.002 local terms energy: -159.111797 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.880226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268857 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.064 local terms energy: -159.389323 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -52.325 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -562.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517326 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.307 local terms energy: -154.402165 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -559.179513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.179513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.697223 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.194 local terms energy: -136.179893 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -525.724236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073718 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.039 local terms energy: -132.824793 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -514.381606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654698 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.679 local terms energy: -139.769539 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -488.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196663 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.579 local terms energy: -129.521071 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -439.986334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.986334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.377776 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -121.505 Base-Backbone interact. energy: 0.348 local terms energy: -114.901139 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -609.923588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983815 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.298521 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -600.788624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966772 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.043 local terms energy: -164.337065 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -50.459 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425008 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.000 local terms energy: -162.471928 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -595.604898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750733 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.002 local terms energy: -164.955331 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -566.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766321 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.564 local terms energy: -147.096508 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -44.788 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: 48 Temperature: 1.150000 Total energy: -547.871798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434599 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.504 local terms energy: -143.763770 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -45.640 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -526.610148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846830 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.304 local terms energy: -142.878347 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.360 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -502.320941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519094 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.471 local terms energy: -109.348998 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.356 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -483.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708518 (E_RNA) where: Base-Base interactions energy: -359.514 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.258 local terms energy: -129.452289 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -432.034918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.034918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.140912 (E_RNA) where: Base-Base interactions energy: -318.383 where: short stacking energy: -130.578 Base-Backbone interact. energy: -1.130 local terms energy: -118.627441 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 6.106 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371711 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.047 local terms energy: -160.027400 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -606.258337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327323 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.000 local terms energy: -168.571972 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -602.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535437 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -171.294077 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -583.127821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554846 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.544376 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -566.831475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172681 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -161.919 Base-Backbone interact. energy: -1.177 local terms energy: -142.344917 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -44.534 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: 49 Temperature: 1.150000 Total energy: -523.726885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.412189 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.220 local terms energy: -140.363696 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.009 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -540.514278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573761 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.262 local terms energy: -130.942512 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.196578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022399 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -138.182 Base-Backbone interact. energy: 0.634 local terms energy: -135.580267 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.479 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -486.388597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051182 (E_RNA) where: Base-Base interactions energy: -358.444 where: short stacking energy: -127.041 Base-Backbone interact. energy: 0.440 local terms energy: -130.047992 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -37.500 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -439.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.392709 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.108 local terms energy: -107.153858 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947380 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.041 local terms energy: -165.289938 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.191417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465018 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -169.826786 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -597.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701598 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.616 local terms energy: -163.264399 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -581.214770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361493 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.141759 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -570.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497352 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.705 local terms energy: -149.320734 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -520.120365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.080646 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -133.045 Base-Backbone interact. energy: -0.005 local terms energy: -150.372520 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -43.675 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -545.286066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655568 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.392 local terms energy: -141.669897 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.345 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -507.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754269 (E_RNA) where: Base-Base interactions energy: -364.961 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.462 local terms energy: -144.330999 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -461.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187415 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -129.169 Base-Backbone interact. energy: 2.881 local terms energy: -126.366101 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 4.518 (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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -491.170781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.170781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862078 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -131.507 Base-Backbone interact. energy: 0.728 local terms energy: -130.777724 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.431 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: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -603.435961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665083 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.004 local terms energy: -163.346668 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.130 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.024412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130744 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.000 local terms energy: -162.813913 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.982 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.706777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879982 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.006 local terms energy: -161.184336 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.622 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -573.023115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440574 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.558 local terms energy: -143.593464 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -582.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118267 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -153.324461 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -561.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829016 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.259 local terms energy: -142.808489 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -539.741632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.741632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264075 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.028 local terms energy: -144.459255 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 2.522 (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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -506.493808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.493808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.700948 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -140.141 Base-Backbone interact. energy: 0.287 local terms energy: -128.522002 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -42.531 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -456.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381868 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -126.703 Base-Backbone interact. energy: 5.290 local terms energy: -132.435407 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 3.986 (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: 51 Temperature: 1.350000 Total energy: -493.074454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765036 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -129.084 Base-Backbone interact. energy: 4.054 local terms energy: -139.774625 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.094878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357413 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.126 local terms energy: -156.154826 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -599.492832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674645 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.000 local terms energy: -169.792575 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -52.900 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.906024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670599 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.388 local terms energy: -156.174184 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -578.806899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081503 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.008 local terms energy: -158.732729 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -564.090896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301312 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.265 local terms energy: -149.510365 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -581.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899636 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.002 local terms energy: -159.085361 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.298 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: 52 Temperature: 1.200000 Total energy: -519.504641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725650 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.371 local terms energy: -123.239828 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -543.136311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.136311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608231 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.587 local terms energy: -138.309755 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -48.374 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -503.585378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.585378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614926 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -138.027 Base-Backbone interact. energy: 1.559 local terms energy: -146.612382 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -464.528949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200757 (E_RNA) where: Base-Base interactions energy: -351.769 where: short stacking energy: -133.297 Base-Backbone interact. energy: 0.093 local terms energy: -115.524458 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.740025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802569 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.003 local terms energy: -162.471533 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -584.990602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370956 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -161.541 Base-Backbone interact. energy: 0.168 local terms energy: -156.684679 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -594.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377119 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.020 local terms energy: -158.413289 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237002 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.148 local terms energy: -157.029604 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.229 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -565.473387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811362 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.082 local terms energy: -140.823174 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -571.537545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747000 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.134 local terms energy: -161.907157 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -542.646795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252000 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -145.211 Base-Backbone interact. energy: 1.193 local terms energy: -151.742401 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -44.018 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -557.583377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780586 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.206 local terms energy: -152.876779 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.501 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: 53 Temperature: 1.300000 Total energy: -479.239583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.808169 (E_RNA) where: Base-Base interactions energy: -351.699 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.915 local terms energy: -129.193459 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -448.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.166030 (E_RNA) where: Base-Base interactions energy: -335.371 where: short stacking energy: -132.565 Base-Backbone interact. energy: -1.135 local terms energy: -116.660183 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 4.893 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -605.358541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633017 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -165.782453 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.410 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -575.268639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356275 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.191 local terms energy: -150.469479 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -44.846 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -591.759762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009276 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.240 local terms energy: -156.115756 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.442711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788074 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.145 local terms energy: -156.444235 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -581.376486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599282 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.007 local terms energy: -158.785993 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -558.804346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011694 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.321 local terms energy: -146.177682 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -564.378112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856978 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.021 local terms energy: -145.741844 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -523.207018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.207018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.737649 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.854 local terms energy: -120.490239 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -40.253 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -498.214571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422995 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -139.620 Base-Backbone interact. energy: 1.068 local terms energy: -134.700623 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -437.772664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.772664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.292100 (E_RNA) where: Base-Base interactions energy: -320.138 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.386 local terms energy: -122.768378 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -36.586 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.153167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246971 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.002 local terms energy: -159.911136 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.681 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.274144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355388 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.005 local terms energy: -168.804928 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432767 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.744 local terms energy: -148.723009 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -584.282853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353512 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.282 local terms energy: -153.863746 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -588.719805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829543 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.003 local terms energy: -160.726092 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.111 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -561.896188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.896188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515627 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.014 local terms energy: -154.571759 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -548.351576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791773 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.748 local terms energy: -150.916204 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -509.290674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581309 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -139.327 Base-Backbone interact. energy: 1.739 local terms energy: -138.713884 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -506.670549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524628 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.331 local terms energy: -112.143178 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -451.902251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.920596 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.904 local terms energy: -116.519562 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -607.479157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796386 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.001 local terms energy: -167.799900 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.065 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -602.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757816 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -161.192873 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.737 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -591.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153276 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.239 local terms energy: -155.668188 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -569.931923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581548 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.248 local terms energy: -151.655171 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -584.694765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953633 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -159.837 Base-Backbone interact. energy: 0.004 local terms energy: -160.886951 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -576.301586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617749 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.035 local terms energy: -154.734586 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.708 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -552.996490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236291 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.139 local terms energy: -142.340112 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.787 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -515.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312086 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.563 local terms energy: -139.339140 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -519.459554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.459554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.294649 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.038 local terms energy: -131.402395 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.331 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -460.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.611207 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -127.553 Base-Backbone interact. energy: 0.010 local terms energy: -116.048328 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -605.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301841 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.001 local terms energy: -169.674650 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -599.673143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920929 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.002 local terms energy: -164.781744 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.136 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -586.738352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897664 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.885897 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.350 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: 57 Temperature: 1.050000 Total energy: -582.770625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963254 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.126 local terms energy: -157.005134 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.835 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -569.497982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877218 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.409 local terms energy: -154.974094 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -558.577312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740562 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.052 local terms energy: -143.442284 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -45.811 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: 57 Temperature: 1.200000 Total energy: -560.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067164 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.157 local terms energy: -147.985348 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -521.671061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.375048 (E_RNA) where: Base-Base interactions energy: -379.459 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.242 local terms energy: -142.673697 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.254 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -494.634193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.634193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190890 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.752 local terms energy: -117.960875 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -488.021381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.227461 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.068 local terms energy: -136.004319 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -599.537141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616980 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.004 local terms energy: -155.663227 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -596.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341209 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.001 local terms energy: -170.851380 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -591.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873312 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -162.506 Base-Backbone interact. energy: 0.643 local terms energy: -158.164755 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -586.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671715 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.901148 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.025 (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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -558.894957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962491 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.064 local terms energy: -148.878223 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -561.472620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.472620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882620 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.196 local terms energy: -151.912468 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -562.884462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395447 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.289 local terms energy: -156.753894 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -509.034102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.034102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.608264 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.084 local terms energy: -127.621102 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -40.916 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: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -490.783066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848671 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -132.235 Base-Backbone interact. energy: -1.359 local terms energy: -130.897606 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -469.803534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597115 (E_RNA) where: Base-Base interactions energy: -357.811 where: short stacking energy: -125.525 Base-Backbone interact. energy: 2.723 local terms energy: -117.509402 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.794 (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: 59 Temperature: 0.900000 Total energy: -605.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272426 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.000 local terms energy: -162.650853 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.434 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.122059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231959 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.239 local terms energy: -159.642925 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.701541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211986 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.000 local terms energy: -154.106095 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.121 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -597.969679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184957 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.004 local terms energy: -162.789907 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.116393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293466 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.479 local terms energy: -140.821958 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.864 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -569.229551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402754 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.002 local terms energy: -154.284797 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -560.006342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495857 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.342 local terms energy: -159.569547 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -526.058971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.566712 (E_RNA) where: Base-Base interactions energy: -382.095 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.003 local terms energy: -144.469271 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -495.595400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.818872 (E_RNA) where: Base-Base interactions energy: -362.022 where: short stacking energy: -129.717 Base-Backbone interact. energy: -1.801 local terms energy: -134.996368 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -478.017930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881261 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -126.412 Base-Backbone interact. energy: 0.408 local terms energy: -117.445852 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.939630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.002019 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.000 local terms energy: -159.415614 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.080 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -603.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568415 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.002 local terms energy: -162.932711 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.032 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -590.436167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758001 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.283 local terms energy: -159.225172 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -584.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966439 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -150.843654 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -573.811092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987452 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.003 local terms energy: -156.547430 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -546.063709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.063709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.727923 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.038 local terms energy: -131.601434 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -44.135 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -543.132946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635287 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.252 local terms energy: -143.142039 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.502 (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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -528.279843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.349375 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.292 local terms energy: -150.754737 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -495.195853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.195853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.278351 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -133.914 Base-Backbone interact. energy: 1.337 local terms energy: -129.802734 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -40.307 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -441.919931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.883335 (E_RNA) where: Base-Base interactions energy: -326.150 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.503 local terms energy: -117.229592 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.183462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580571 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.289 local terms energy: -170.219782 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -595.847958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901513 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.006 local terms energy: -164.033231 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.828790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999615 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.832178 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.127 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -583.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442103 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.030 local terms energy: -163.820529 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -574.688164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772083 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.003 local terms energy: -156.593762 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -543.150911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.150911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830160 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.060 local terms energy: -143.199390 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -553.941868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221480 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.038 local terms energy: -141.289187 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -532.005876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296674 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.156 local terms energy: -141.629913 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -501.569818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053924 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.953 local terms energy: -127.831268 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -478.952024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.952024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598397 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -131.409 Base-Backbone interact. energy: 3.096 local terms energy: -129.628152 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.360116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.453145 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.003 local terms energy: -171.484939 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -599.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286520 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.004 local terms energy: -162.499376 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -591.110262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559040 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.000 local terms energy: -159.929664 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -52.973 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -588.991480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310419 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.589 local terms energy: -156.047086 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -575.070950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342535 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.163 local terms energy: -156.502635 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -547.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048835 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.219 local terms energy: -139.138811 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.179 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -542.027618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.489220 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -152.896 Base-Backbone interact. energy: 0.122 local terms energy: -132.669094 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -541.692673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114553 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.005 local terms energy: -141.928211 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -40.190 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -475.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.847800 (E_RNA) where: Base-Base interactions energy: -351.089 where: short stacking energy: -133.795 Base-Backbone interact. energy: 0.501 local terms energy: -127.260373 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -496.099682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.725933 (E_RNA) where: Base-Base interactions energy: -370.975 where: short stacking energy: -133.547 Base-Backbone interact. energy: 2.116 local terms energy: -127.866996 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -600.086969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253184 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.123 local terms energy: -161.045681 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -597.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360733 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.041 local terms energy: -168.834655 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -594.042694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282145 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.042 local terms energy: -164.555115 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.743 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -578.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243786 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -153.697176 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -583.511958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717272 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -162.193506 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -544.868417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417877 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.041 local terms energy: -133.231277 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -545.133401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431935 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.216 local terms energy: -143.071265 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -540.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.189358 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.112 local terms energy: -136.035225 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -45.760 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -480.889806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.889806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.979054 (E_RNA) where: Base-Base interactions energy: -360.138 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.466 local terms energy: -121.375258 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -478.254324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.254324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192159 (E_RNA) where: Base-Base interactions energy: -353.185 where: short stacking energy: -129.359 Base-Backbone interact. energy: 0.979 local terms energy: -130.985677 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 4.938 (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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.955288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167490 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.042 local terms energy: -161.096487 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.105238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182703 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.123 local terms energy: -160.714492 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -48.635 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: 64 Temperature: 1.000000 Total energy: -598.952794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081879 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.547766 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -588.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515868 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.442092 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.029 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.317390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538927 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -159.713 Base-Backbone interact. energy: 0.291 local terms energy: -146.377041 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.405 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -573.494788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944937 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -150.907756 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.829 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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -555.280930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.280930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508977 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.016 local terms energy: -149.691419 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.211 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -544.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006221 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.257 local terms energy: -143.116291 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -491.072616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.072616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.580663 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -137.024 Base-Backbone interact. energy: 2.856 local terms energy: -127.197587 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -463.541399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896355 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -127.791 Base-Backbone interact. energy: 0.723 local terms energy: -126.496978 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 9.355 (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: 65 Temperature: 0.900000 Total energy: -604.420198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550892 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.001 local terms energy: -166.401538 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -591.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996583 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.003 local terms energy: -168.285587 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -588.487424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709351 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.126 local terms energy: -151.244611 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.866 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -590.214216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523535 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.710104 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -51.549 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: 65 Temperature: 1.100000 Total energy: -558.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955690 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -155.779 Base-Backbone interact. energy: 0.061 local terms energy: -148.072573 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -566.824220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278170 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -155.553616 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -566.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852880 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.092465 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -543.694747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397310 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -150.628 Base-Backbone interact. energy: -1.331 local terms energy: -142.532396 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -491.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423983 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.766 local terms energy: -122.589949 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -445.744806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.663912 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -119.533 Base-Backbone interact. energy: 8.971 local terms energy: -110.140867 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.371177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874608 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -166.429698 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767612 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.575 local terms energy: -166.393427 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.328279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441496 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.004 local terms energy: -158.787004 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.712170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384970 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.003 local terms energy: -160.054137 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -564.439715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818929 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.108 local terms energy: -152.393865 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -536.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.946432 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.094 local terms energy: -125.265377 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -565.048586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519883 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.000 local terms energy: -155.188788 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.765 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: 66 Temperature: 1.250000 Total energy: -544.987185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486835 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -156.604 Base-Backbone interact. energy: 0.070 local terms energy: -142.182157 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -501.240579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115644 (E_RNA) where: Base-Base interactions energy: -361.617 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.562 local terms energy: -139.936794 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.388 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -437.765542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064871 (E_RNA) where: Base-Base interactions energy: -322.391 where: short stacking energy: -122.422 Base-Backbone interact. energy: 0.031 local terms energy: -127.788231 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -614.017118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.017118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143111 (E_RNA) where: Base-Base interactions energy: -447.724 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.001 local terms energy: -166.418384 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.396 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: 67 Temperature: 0.950000 Total energy: -596.269589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544139 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.124 local terms energy: -164.710343 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.046758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165161 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.101000 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -576.201608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506611 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -153.621577 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.819 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -574.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350984 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.107 local terms energy: -166.295726 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -565.046032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.046032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432376 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.240 local terms energy: -153.624380 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.580 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -536.690480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.690480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.279787 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.399 local terms energy: -137.403033 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -546.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807135 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.127 local terms energy: -138.109870 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -492.702501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.702501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.791830 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.315 local terms energy: -138.585533 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -435.708010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.708010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.403882 (E_RNA) where: Base-Base interactions energy: -321.716 where: short stacking energy: -114.308 Base-Backbone interact. energy: 0.530 local terms energy: -117.217972 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -603.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609477 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.896636 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.738 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: 68 Temperature: 0.950000 Total energy: -604.903451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141221 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.003 local terms energy: -172.922472 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -593.853433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931208 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.003 local terms energy: -161.136754 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -577.669188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005355 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.726744 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -579.589409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999753 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.003 local terms energy: -148.797733 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -560.708574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119362 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.596 local terms energy: -142.990143 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -549.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878995 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.026 local terms energy: -135.766623 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -532.738463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904018 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.085 local terms energy: -143.607816 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -474.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.303119 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -133.800 Base-Backbone interact. energy: 2.487 local terms energy: -115.587113 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -494.438407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817954 (E_RNA) where: Base-Base interactions energy: -369.096 where: short stacking energy: -131.506 Base-Backbone interact. energy: 3.908 local terms energy: -130.629983 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -602.579191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242975 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.607 local terms energy: -167.250252 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.806 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326981 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.000 local terms energy: -164.316830 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -593.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011650 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -156.195 Base-Backbone interact. energy: 0.125 local terms energy: -171.630855 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.642 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -589.334449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819564 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.006 local terms energy: -167.409210 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -51.514 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -584.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078927 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.163844 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.721 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -553.124030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751207 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.010 local terms energy: -149.472018 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -558.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089848 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.008 local terms energy: -144.516950 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -456.976230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.976230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355978 (E_RNA) where: Base-Base interactions energy: -347.032 where: short stacking energy: -129.085 Base-Backbone interact. energy: -1.553 local terms energy: -118.770549 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -512.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448092 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.015 local terms energy: -133.945168 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -502.463068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818414 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -126.069 Base-Backbone interact. energy: -2.664 local terms energy: -132.213527 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -38.799 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -607.921054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087375 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.004 local terms energy: -170.479356 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -600.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948584 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.015 local terms energy: -162.546697 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -589.619304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968365 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.006 local terms energy: -161.958316 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.637 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -581.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937880 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -161.788 Base-Backbone interact. energy: 0.791 local terms energy: -151.894950 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -563.311542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647786 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -149.619 Base-Backbone interact. energy: 0.518 local terms energy: -152.276900 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -568.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519015 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.001 local terms energy: -147.946985 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -572.282545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474357 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.005 local terms energy: -151.939266 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.742 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -459.656764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885991 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -123.934 Base-Backbone interact. energy: -1.018 local terms energy: -126.647536 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -492.890645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.061463 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.216 local terms energy: -128.468295 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -513.025350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.025350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334905 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.058 local terms energy: -127.240021 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -603.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421959 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.007 local terms energy: -161.562764 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.047 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600789 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -164.826 Base-Backbone interact. energy: 1.757 local terms energy: -162.805723 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157617 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.019 local terms energy: -157.951132 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -570.299186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605788 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.065 local terms energy: -143.799610 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -576.175670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757289 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -149.763649 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -568.186019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815314 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.000 local terms energy: -160.829079 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -552.583228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941831 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.004 local terms energy: -136.840358 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -509.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048903 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -130.536 Base-Backbone interact. energy: 0.594 local terms energy: -134.516574 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -464.631556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.631556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.724676 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.721 local terms energy: -120.683692 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -505.826601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.826601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464714 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.022 local terms energy: -124.373320 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318232 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.000 local terms energy: -165.816566 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -595.229491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360876 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -163.752976 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -576.920654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343915 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.004 local terms energy: -161.187426 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -582.804183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957084 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.578 local terms energy: -161.674900 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.453 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -575.642341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142566 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.578 local terms energy: -155.755904 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.596 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -575.447291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840395 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.000 local terms energy: -163.166001 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.533 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: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -558.490378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956327 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.054 local terms energy: -139.570427 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -512.001890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165101 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -134.572 Base-Backbone interact. energy: 0.086 local terms energy: -142.954648 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -495.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.866574 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -139.897 Base-Backbone interact. energy: -1.279 local terms energy: -108.702066 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -436.503124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.744457 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.172 local terms energy: -116.493131 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.479091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855408 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.192752 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.733 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -585.441967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591937 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.214 local terms energy: -156.843863 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.680 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -589.870200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111303 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.002 local terms energy: -156.436061 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -585.434279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585838 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.037315 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.465 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: 73 Temperature: 1.100000 Total energy: -582.879553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425897 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.197 local terms energy: -153.170185 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -580.137951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276812 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.995763 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.164 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -557.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403610 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.528 local terms energy: -144.029386 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.995 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -512.857850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191553 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.739 local terms energy: -139.638019 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -500.707372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.707372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.478775 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.129 local terms energy: -126.408709 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 5.771 (S_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: -487.925637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663315 (E_RNA) where: Base-Base interactions energy: -366.016 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.457 local terms energy: -122.190302 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -591.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911600 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.027 local terms energy: -166.382240 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.610541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671286 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.125 local terms energy: -167.942754 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -583.963187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079686 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.002 local terms energy: -152.519743 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -582.801985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467470 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.003 local terms energy: -161.594058 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.991 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.752638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355365 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.004 local terms energy: -156.344733 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -568.996464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469085 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.003 local terms energy: -158.028546 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.145 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -568.812040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065515 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.006 local terms energy: -150.425416 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -509.626438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.440276 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.645 local terms energy: -135.992146 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -496.865603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896515 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -140.235 Base-Backbone interact. energy: 3.464 local terms energy: -127.816240 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -487.356842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433831 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -136.238 Base-Backbone interact. energy: 1.734 local terms energy: -132.129226 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.070320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445387 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.008 local terms energy: -168.839431 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -593.338200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734403 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.002 local terms energy: -167.795503 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.798 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: 75 Temperature: 1.000000 Total energy: -572.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709868 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.099 local terms energy: -155.652994 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.076 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -576.468589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617673 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.006 local terms energy: -151.931426 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.135 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -581.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220339 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.593 local terms energy: -161.465468 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -570.568119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796440 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.157 local terms energy: -147.614579 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -51.879 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -576.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135338 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.005 local terms energy: -146.537391 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -476.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126975 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -124.249 Base-Backbone interact. energy: -2.056 local terms energy: -141.042315 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -503.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.445012 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -137.746 Base-Backbone interact. energy: 0.558 local terms energy: -127.046254 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -507.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.734823 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -147.896 Base-Backbone interact. energy: -1.197 local terms energy: -137.470580 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 2.739 (S_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: 76 Temperature: 0.900000 Total energy: -601.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678486 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.014 local terms energy: -165.289905 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -607.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656219 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.000 local terms energy: -171.863773 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -581.002564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138606 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.248 local terms energy: -165.057156 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.120 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -597.508943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647046 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -167.176 Base-Backbone interact. energy: 0.059 local terms energy: -163.942361 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.339 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -576.839862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297008 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.041 local terms energy: -147.600924 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -579.795888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290128 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.921153 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -563.513337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.513337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793337 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.000 local terms energy: -149.889433 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -487.253445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.253445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666765 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -130.130 Base-Backbone interact. energy: 0.566 local terms energy: -126.756173 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -33.894 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -510.101182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820027 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.050 local terms energy: -143.097050 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -502.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901224 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -127.898 Base-Backbone interact. energy: -0.876 local terms energy: -136.969320 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.327 (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: 77 Temperature: 0.900000 Total energy: -596.273182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431579 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.005 local terms energy: -167.583730 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -586.667359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118713 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.001 local terms energy: -156.125803 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -598.183429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368805 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -163.033822 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -572.584604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830260 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.007 local terms energy: -156.296630 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -568.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875895 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.124 local terms energy: -146.825930 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -566.635163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656455 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.124 local terms energy: -147.147984 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -554.065848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.411648 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.005 local terms energy: -147.244902 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -496.018695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336900 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.035 local terms energy: -131.492098 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 2.318 (S_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: 77 Temperature: 1.300000 Total energy: -509.543988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.543988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036847 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.317 local terms energy: -138.720668 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -511.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288208 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.332 local terms energy: -127.267123 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.302125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394398 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.004 local terms energy: -174.334852 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -50.706 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -593.031152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195434 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.996212 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.560 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -600.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749322 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.000 local terms energy: -169.496709 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.165 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -581.658588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013255 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.001 local terms energy: -153.453646 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -580.196799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264979 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.003 local terms energy: -160.208688 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -556.208757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.556990 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.048 local terms energy: -134.518505 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.720 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -559.119251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401080 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.003 local terms energy: -148.948862 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.533 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -511.247133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.247133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.013800 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -135.996 Base-Backbone interact. energy: 2.709 local terms energy: -131.928623 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -517.213026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893842 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.306 local terms energy: -139.417901 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -500.647771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.363108 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -136.420 Base-Backbone interact. energy: 3.994 local terms energy: -122.089539 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -600.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912620 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.004 local terms energy: -169.702230 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.562 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -596.957241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273811 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -157.971917 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -590.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.527845 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.240 local terms energy: -162.573593 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -584.475970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662895 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.255 local terms energy: -160.179446 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.368 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -578.226974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829787 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.749254 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -577.647459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860559 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.079 local terms energy: -152.934412 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.624 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -560.191636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.794786 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.156 local terms energy: -151.023481 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -538.757836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.757836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501727 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.005 local terms energy: -143.360477 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -497.263785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.289960 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -135.136 Base-Backbone interact. energy: 4.035 local terms energy: -136.021875 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -38.311 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: 79 Temperature: 1.350000 Total energy: -469.781783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.067829 (E_RNA) where: Base-Base interactions energy: -344.492 where: short stacking energy: -131.147 Base-Backbone interact. energy: -1.531 local terms energy: -129.045439 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.437626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751336 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -169.582 Base-Backbone interact. energy: 0.413 local terms energy: -165.826737 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -49.012 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.153902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399030 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.003 local terms energy: -160.559530 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.910 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.110009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433097 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.655768 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096596 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.362 local terms energy: -161.745205 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -571.903286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278122 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.336 local terms energy: -148.315429 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -573.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724175 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.003 local terms energy: -147.272358 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -543.181925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252225 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.002 local terms energy: -131.031500 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -44.172 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -548.889710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.889710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019163 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.159 local terms energy: -134.057293 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -479.147801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526981 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.882 local terms energy: -121.842997 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -468.457463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203503 (E_RNA) where: Base-Base interactions energy: -343.480 where: short stacking energy: -127.095 Base-Backbone interact. energy: 0.014 local terms energy: -128.737452 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -41.707 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.263894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588416 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.005 local terms energy: -165.837554 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.625 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -612.536524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.536524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710290 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.001 local terms energy: -175.277108 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299272 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.041 local terms energy: -151.469191 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.771530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093230 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.005 local terms energy: -161.019462 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.668 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -586.338662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679930 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.003 local terms energy: -162.799909 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.809 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -556.495629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106087 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -141.751354 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -44.318 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -562.014560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405505 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.002 local terms energy: -139.079389 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -555.132035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622290 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.002 local terms energy: -152.492432 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.963 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -482.905256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.905256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.090540 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -139.090 Base-Backbone interact. energy: 2.841 local terms energy: -133.067297 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 7.185 (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: 81 Temperature: 1.350000 Total energy: -447.693579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.121257 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.732 local terms energy: -113.022100 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.964510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037207 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -166.443695 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -594.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935117 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.045 local terms energy: -159.746662 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.709 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -583.403631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599851 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.009 local terms energy: -158.793062 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.574 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: 82 Temperature: 1.050000 Total energy: -575.371753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.559476 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.009 local terms energy: -150.972402 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -558.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849559 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.023 local terms energy: -148.806332 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -577.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006731 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.008 local terms energy: -148.017403 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.233 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -558.203999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536077 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.005 local terms energy: -145.252329 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -563.140588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450050 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.046 local terms energy: -154.308774 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -497.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005561 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -139.719 Base-Backbone interact. energy: -1.583 local terms energy: -133.212505 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -483.227204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280022 (E_RNA) where: Base-Base interactions energy: -357.800 where: short stacking energy: -135.600 Base-Backbone interact. energy: 1.287 local terms energy: -129.767288 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669657 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -168.579442 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.811552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967228 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.004 local terms energy: -159.345513 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -50.938 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -580.487591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.815075 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.005 local terms energy: -156.044821 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -563.729742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090536 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.001 local terms energy: -145.200153 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -563.362175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551370 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.050 local terms energy: -153.332897 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -564.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238195 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.003 local terms energy: -142.299644 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -558.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788631 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.004 local terms energy: -157.244267 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -46.996 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -550.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265611 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.001 local terms energy: -141.580936 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -491.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834543 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.508 local terms energy: -136.671971 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -37.443 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -490.356712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.356712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807474 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -140.723 Base-Backbone interact. energy: 0.892 local terms energy: -120.786842 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.325 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -599.441043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878012 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.005 local terms energy: -164.568596 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.863 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.310613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615009 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.000 local terms energy: -171.896156 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.178690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303840 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.003 local terms energy: -154.665255 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.646 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -585.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550467 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.004 local terms energy: -156.168065 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.542 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -577.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099637 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.468326 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -50.165 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -565.364114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779310 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.008 local terms energy: -148.743468 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.945 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -560.858957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376387 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -144.537966 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -50.154 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -556.368355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592104 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.001 local terms energy: -136.448778 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -507.681080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.681080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.143692 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.022 local terms energy: -129.589863 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -470.437179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717556 (E_RNA) where: Base-Base interactions energy: -345.228 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.023 local terms energy: -127.466546 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -599.211887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363875 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.003 local terms energy: -148.490758 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -581.700390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993012 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.122 local terms energy: -149.195395 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.699951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928480 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.162 local terms energy: -162.238752 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.170 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -586.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102999 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.006 local terms energy: -156.939836 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -587.298678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500042 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.001 local terms energy: -149.333824 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -575.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835026 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.002 local terms energy: -155.693689 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -563.493551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135219 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.003 local terms energy: -148.646334 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -501.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763390 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -135.958 Base-Backbone interact. energy: 8.141 local terms energy: -140.229672 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.389 (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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -543.003760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402668 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.001 local terms energy: -131.109230 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -476.476836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.476836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.119460 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -128.080 Base-Backbone interact. energy: 0.385 local terms energy: -113.388394 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583006 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.148 local terms energy: -162.149717 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.265 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300044 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.403 local terms energy: -164.400226 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.875 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -601.934468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173346 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.008 local terms energy: -170.216011 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -52.637 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -583.382633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.613334 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.894158 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -585.605596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897717 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.000 local terms energy: -160.610623 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -52.347 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -565.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133994 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.002 local terms energy: -146.716153 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -520.669078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376090 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.819 local terms energy: -150.044441 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -554.781191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978657 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.000 local terms energy: -147.978628 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -479.412964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224579 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -130.156 Base-Backbone interact. energy: 2.211 local terms energy: -122.723286 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -530.472019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987115 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.405 local terms energy: -140.380430 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.478 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.699096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771439 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.000 local terms energy: -157.511079 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.963 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -593.950587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417745 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.178 local terms energy: -169.055823 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -589.447986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619378 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.008 local terms energy: -162.970863 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.429 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -587.447480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662121 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.295 local terms energy: -164.748812 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -51.456 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: 87 Temperature: 1.100000 Total energy: -581.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311545 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -164.790 Base-Backbone interact. energy: 1.135 local terms energy: -158.875949 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -570.730152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938010 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.003 local terms energy: -151.695160 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -518.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871719 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.762 local terms energy: -135.756227 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -559.807041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065754 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.000 local terms energy: -144.065182 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -46.071 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -482.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095246 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -138.949 Base-Backbone interact. energy: 0.256 local terms energy: -115.516222 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -516.550946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.073382 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.011 local terms energy: -128.827939 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -48.632 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.613207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707597 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.002 local terms energy: -168.912168 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -589.154042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529849 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.005 local terms energy: -159.720793 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.259 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -585.030113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292356 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.042 local terms energy: -147.057911 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -50.187 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -580.701618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867749 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.010 local terms energy: -156.130064 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -577.159561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502069 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.413 local terms energy: -155.092948 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -577.665009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218694 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.005 local terms energy: -154.030401 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -549.220201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716563 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.001 local terms energy: -146.503651 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -45.646 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -502.555185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.555185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889675 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -134.786 Base-Backbone interact. energy: 0.259 local terms energy: -132.250764 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -535.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080196 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.575 local terms energy: -135.177565 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -470.602432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172357 (E_RNA) where: Base-Base interactions energy: -356.603 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.688 local terms energy: -119.880944 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 6.570 (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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -602.780948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.780948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044097 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.005 local terms energy: -166.924583 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -52.819 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -596.888242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131500 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.004 local terms energy: -169.386349 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.022 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.337423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729139 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.205 local terms energy: -161.439972 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -578.446671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816608 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.017 local terms energy: -149.494757 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -580.552192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818716 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.291 local terms energy: -156.396486 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -565.266874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441255 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.001 local terms energy: -147.346752 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -564.413467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705254 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.003 local terms energy: -152.914768 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -541.675812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.675812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.144451 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.018 local terms energy: -136.546346 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -504.719135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233814 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.855 local terms energy: -127.581597 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -39.199 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -477.731819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.731819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.154348 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -128.865 Base-Backbone interact. energy: 0.079 local terms energy: -130.649241 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 3.423 (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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.039980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492242 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.003 local terms energy: -159.769475 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954235 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.281 local terms energy: -168.243647 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108152 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.001 local terms energy: -161.714341 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.836 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: 90 Temperature: 1.050000 Total energy: -586.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443949 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.019 local terms energy: -159.404254 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -571.918183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046389 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -146.083242 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.311 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -566.445549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725355 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.002 local terms energy: -148.518555 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -560.837734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170362 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.217 local terms energy: -147.266621 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -557.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809225 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.281 local terms energy: -153.466731 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.918 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -501.450082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622828 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -139.063 Base-Backbone interact. energy: -1.351 local terms energy: -134.756279 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -485.732763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.217205 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -145.084 Base-Backbone interact. energy: 3.436 local terms energy: -125.560635 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -598.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925766 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.083 local terms energy: -160.338067 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -596.034045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.034045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375322 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.005 local terms energy: -154.508362 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -579.686153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973242 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.003 local terms energy: -153.535767 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -48.436 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: 91 Temperature: 1.050000 Total energy: -568.224296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853341 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.576 local terms energy: -149.364763 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -577.423715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670746 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.013 local terms energy: -147.012077 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -568.202391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370857 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.012 local terms energy: -153.644550 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -574.250816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629572 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.163 local terms energy: -156.646114 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -556.243568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313328 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.002 local terms energy: -141.937387 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -511.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402683 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.353 local terms energy: -121.263255 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.431 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -493.682907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.566626 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -132.333 Base-Backbone interact. energy: 2.635 local terms energy: -137.704168 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -599.710933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295696 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.002 local terms energy: -170.499947 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819264 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.006 local terms energy: -156.971583 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.622 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.740952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024874 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -144.705575 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -584.205354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347722 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.006 local terms energy: -158.678326 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.625 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -578.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449320 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.048 local terms energy: -155.630375 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -50.993 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -554.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648586 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.010 local terms energy: -150.173203 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.254 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -565.226550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471232 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.131 local terms energy: -147.946576 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.785 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -547.570621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918458 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.180 local terms energy: -137.837214 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.314 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -495.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.171053 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -134.297 Base-Backbone interact. energy: 0.571 local terms energy: -127.463480 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -487.294580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.294580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970601 (E_RNA) where: Base-Base interactions energy: -369.811 where: short stacking energy: -135.197 Base-Backbone interact. energy: 2.416 local terms energy: -120.575470 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -600.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654921 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.000 local terms energy: -168.545661 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -601.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550625 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.000 local terms energy: -163.019461 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.963 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -579.570441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689872 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.003 local terms energy: -150.307241 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -585.472937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983811 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.000 local terms energy: -157.523398 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.219 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -574.426299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723230 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -157.766802 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -565.004870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358656 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.041 local terms energy: -155.538902 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -552.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.285806 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.007 local terms energy: -142.868779 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.000 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -554.253426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891138 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.000 local terms energy: -152.687169 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.450 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.145009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.407284 (E_RNA) where: Base-Base interactions energy: -363.153 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.929 local terms energy: -135.182661 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.605 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -469.021409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.473892 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.718 local terms energy: -118.310171 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 4.452 (S_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: 94 Temperature: 0.900000 Total energy: -600.363910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674538 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.845581 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.224 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.557527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673990 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -170.398050 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.894266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142081 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -159.095544 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -575.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753473 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.002 local terms energy: -154.782119 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -559.961762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389742 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.000 local terms energy: -141.625679 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -45.244 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -565.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108525 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.414 local terms energy: -146.982037 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -47.039 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -568.366162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701319 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.004 local terms energy: -154.857832 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -554.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269501 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.196 local terms energy: -142.897080 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -43.986 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -495.463584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.463584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035015 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.241 local terms energy: -130.908181 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -476.857911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023189 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.214 local terms energy: -127.543447 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.142856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205987 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.002 local terms energy: -155.308451 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.844418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940112 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.158 local terms energy: -164.098331 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.287 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -588.652018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143878 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.002 local terms energy: -155.264093 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.334 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -586.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782323 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.419425 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -564.330148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.330148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606524 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.002 local terms energy: -146.970478 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -562.961216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295117 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.003 local terms energy: -149.731408 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -557.370331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618533 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.004 local terms energy: -142.890480 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.456 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: 95 Temperature: 1.250000 Total energy: -546.199912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355648 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.001 local terms energy: -144.981637 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -488.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472575 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.902 local terms energy: -143.441216 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -491.058702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165567 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -130.874 Base-Backbone interact. energy: 1.969 local terms energy: -126.590547 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -38.810 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -610.417482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.560527 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.131 local terms energy: -165.916427 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.888945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009976 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.246 local terms energy: -160.122287 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -589.465064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799005 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.003 local terms energy: -162.405039 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.543690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699950 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -157.525838 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.501 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -571.704407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065075 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.291 local terms energy: -144.372286 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -561.566326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908671 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.182 local terms energy: -150.407131 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -562.537157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935524 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.298 local terms energy: -150.924422 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -558.666355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835437 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.005 local terms energy: -145.325571 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -51.379 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -501.350135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.350135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869291 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.935 local terms energy: -126.711452 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -479.201955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561801 (E_RNA) where: Base-Base interactions energy: -355.815 where: short stacking energy: -130.612 Base-Backbone interact. energy: 1.377 local terms energy: -131.122983 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.831848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033638 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.001 local terms energy: -162.584576 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -590.399132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507511 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.216 local terms energy: -155.673516 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -588.459475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655765 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -151.889114 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.898 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -577.738722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040720 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.239 local terms energy: -152.180314 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -572.164689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419927 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.401 local terms energy: -150.126508 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -571.548684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990616 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.171 local terms energy: -159.732920 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -569.376744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688825 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.001 local terms energy: -150.702103 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -495.132033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.132033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958051 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.020 local terms energy: -130.855877 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -561.752346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.752346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089324 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.002 local terms energy: -143.481998 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -477.915342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.418961 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -133.318 Base-Backbone interact. energy: 1.954 local terms energy: -132.203991 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 4.504 (S_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: 98 Temperature: 0.900000 Total energy: -605.715895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845113 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.002 local terms energy: -163.652773 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.620 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -597.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063029 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.004 local terms energy: -174.674391 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.459 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: 98 Temperature: 1.000000 Total energy: -590.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432552 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.457395 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.752 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016384 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.003 local terms energy: -162.040256 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -579.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078151 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.000 local terms energy: -161.910774 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -52.240 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -562.626056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925978 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.137 local terms energy: -145.598415 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -47.640 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -573.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729651 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.000 local terms energy: -153.708674 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -503.084927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213200 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.905 local terms energy: -131.484907 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -486.152771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325824 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.119 local terms energy: -126.528547 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -539.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322976 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -142.111 Base-Backbone interact. energy: 1.482 local terms energy: -136.751659 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.668281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815402 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.281 local terms energy: -171.620111 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.511 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270055 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.000 local terms energy: -163.595131 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.540 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -594.255165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649282 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.151 local terms energy: -165.261068 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -578.276273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682538 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.001 local terms energy: -155.904425 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.347 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -574.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834097 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.005 local terms energy: -148.380813 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -580.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173756 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.579 local terms energy: -156.988707 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -561.169346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.321052 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.025 local terms energy: -144.622671 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -509.213064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.213064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713699 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -133.054 Base-Backbone interact. energy: 3.342 local terms energy: -134.055956 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -496.568931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.594937 (E_RNA) where: Base-Base interactions energy: -365.502 where: short stacking energy: -134.628 Base-Backbone interact. energy: -1.993 local terms energy: -135.100594 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -39.933 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -539.579224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.754362 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.002 local terms energy: -141.362120 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.607931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885408 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.002 local terms energy: -163.832741 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.277 (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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -592.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968774 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.001 local terms energy: -153.019233 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.418603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850630 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.599686 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -50.169 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.264653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742838 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -167.802 Base-Backbone interact. energy: 2.786 local terms energy: -159.806982 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.906840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402780 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -158.245 Base-Backbone interact. energy: 0.413 local terms energy: -160.060807 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.053 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -572.232117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378088 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.046 local terms energy: -164.460188 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -506.803109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.803109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.351093 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -142.102 Base-Backbone interact. energy: 0.908 local terms energy: -134.892727 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -550.694841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.694841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011498 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.001 local terms energy: -129.169710 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -554.488744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750566 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.014 local terms energy: -138.007070 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -476.003985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.608934 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.851 local terms energy: -127.574438 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.382138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552393 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.123 local terms energy: -158.173141 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863619 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.005 local terms energy: -167.887431 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -52.956 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -587.660888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158696 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.001 local terms energy: -163.495746 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -586.571094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808372 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -154.124173 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -572.270739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606729 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.324 local terms energy: -141.400587 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.474 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -569.375312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451641 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.008 local terms energy: -148.822934 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -515.474742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.474742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886178 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -141.509 Base-Backbone interact. energy: 0.908 local terms energy: -129.475943 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -547.106711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223892 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.004 local terms energy: -133.896649 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -550.831217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964163 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.003 local terms energy: -144.947943 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.106 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -493.539710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.539710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.697422 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -144.385 Base-Backbone interact. energy: -1.273 local terms energy: -121.702348 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219190 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -167.119 Base-Backbone interact. energy: 0.321 local terms energy: -159.960275 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647267 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.002 local terms energy: -156.627621 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -50.541 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -603.956306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140762 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.021 local terms energy: -160.823912 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.746326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715126 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -167.452669 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -575.672420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989400 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.006 local terms energy: -159.719955 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -579.635650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793177 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.003 local terms energy: -155.248094 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.701 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -560.218006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940721 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.007 local terms energy: -143.935583 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -517.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642638 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.144 local terms energy: -136.379316 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -562.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168472 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.144058 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -492.503775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865692 (E_RNA) where: Base-Base interactions energy: -356.634 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.521 local terms energy: -137.710680 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -41.380 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: 103 Temperature: 0.900000 Total energy: -599.883811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970307 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -166.836 Base-Backbone interact. energy: 0.654 local terms energy: -164.363521 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -599.496960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552197 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.003 local terms energy: -163.358190 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.539274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908599 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.003 local terms energy: -156.938340 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.785552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176673 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.167 local terms energy: -158.240598 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.166 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: 103 Temperature: 1.100000 Total energy: -583.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743510 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.388739 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -585.114476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495724 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.304880 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.975 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -553.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194560 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.460381 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.693 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -567.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487191 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.001 local terms energy: -147.539797 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.045 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -508.511404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.497330 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -145.105 Base-Backbone interact. energy: 1.680 local terms energy: -128.180555 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -503.826489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.826489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828486 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -140.300 Base-Backbone interact. energy: 4.244 local terms energy: -131.727690 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -611.008945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086660 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.000 local terms energy: -157.665199 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.005298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151525 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.000 local terms energy: -166.355350 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.623 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -590.396980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073844 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.519244 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858257 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.002 local terms energy: -154.437565 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -581.652113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795454 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.008 local terms energy: -156.972618 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -576.990231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167889 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.026 local terms energy: -152.425252 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -574.702768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921593 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.241 local terms energy: -157.450572 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.051 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -544.423948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651308 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.012 local terms energy: -131.247758 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -492.261562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590462 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -131.889 Base-Backbone interact. energy: -1.352 local terms energy: -137.995506 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 5.329 (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: 104 Temperature: 1.350000 Total energy: -497.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584682 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -139.075 Base-Backbone interact. energy: 5.849 local terms energy: -142.095094 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.798856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.847438 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.042 local terms energy: -162.293498 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.594 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710346 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.002 local terms energy: -167.495277 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -590.980040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172172 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.148098 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -594.088324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261859 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -164.734865 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -575.164471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260055 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.108047 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -579.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006551 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.000 local terms energy: -158.855407 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -571.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309524 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.002 local terms energy: -153.784577 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -534.696976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446001 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.023 local terms energy: -136.818356 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -44.792 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -509.281993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.224224 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.128 local terms energy: -132.050262 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.329 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -469.274734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658839 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.248 local terms energy: -125.740740 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -599.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446156 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.001 local terms energy: -176.176053 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -603.715555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813016 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.001 local terms energy: -168.685934 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -598.979392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143950 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.000 local terms energy: -166.293006 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.244420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500657 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.160307 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.817 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -581.692863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780037 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.008 local terms energy: -156.537302 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.238 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -579.715193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866862 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.163 local terms energy: -156.385669 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.675 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: 106 Temperature: 1.200000 Total energy: -578.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288031 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.313568 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.535 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -536.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273186 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.324 local terms energy: -145.147176 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -490.139273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.139273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250532 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.261 local terms energy: -122.961104 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -479.295225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.295225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887154 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -128.156 Base-Backbone interact. energy: 0.454 local terms energy: -132.038623 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.657248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844660 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.016 local terms energy: -165.234604 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -609.733986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836211 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.002 local terms energy: -172.182733 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -52.943 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: 107 Temperature: 1.000000 Total energy: -592.118261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224083 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.007 local terms energy: -167.884131 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -585.777317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939709 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.324373 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.144 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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -577.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326940 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.002 local terms energy: -148.382249 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -575.156514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464011 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.001 local terms energy: -159.720396 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -571.817885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144799 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -151.177976 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.080 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -524.372577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511962 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.241 local terms energy: -127.585836 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -472.205481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.012871 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -124.851 Base-Backbone interact. energy: -2.019 local terms energy: -131.079478 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -492.766103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494545 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.720 local terms energy: -145.602143 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660968 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.002 local terms energy: -165.162112 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.868329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902914 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.002 local terms energy: -166.647154 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -596.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221967 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.001 local terms energy: -164.258478 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -584.179155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336538 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.002 local terms energy: -149.314378 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -579.514443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117681 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.000 local terms energy: -155.107745 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -566.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531243 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.003 local terms energy: -157.363239 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -546.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565799 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.045 local terms energy: -137.225369 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -550.264499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770011 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.912 local terms energy: -148.378266 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.765 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -483.673719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.673719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758270 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -131.384 Base-Backbone interact. energy: 0.409 local terms energy: -130.110953 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -481.554495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.554495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.685028 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -119.713 Base-Backbone interact. energy: -1.548 local terms energy: -137.881495 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.131 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.347779 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.001 local terms energy: -165.330829 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -596.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806010 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.289 local terms energy: -167.409516 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -595.152548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191610 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.818106 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.390 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.452621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956839 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.330 local terms energy: -161.073124 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.649 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -574.496109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633871 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.003 local terms energy: -140.172039 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -48.871 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -575.474843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561750 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.003 local terms energy: -151.724767 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -547.175211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.175211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067950 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.021 local terms energy: -136.443783 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -557.062373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487134 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.001 local terms energy: -141.249471 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -498.398253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808503 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -130.468 Base-Backbone interact. energy: 1.357 local terms energy: -139.298997 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -490.647112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.176204 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -133.017 Base-Backbone interact. energy: 2.322 local terms energy: -123.722592 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.529 (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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -615.175068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.237128 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.122 local terms energy: -172.272264 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -51.589 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.154874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401094 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.001 local terms energy: -165.116191 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.716135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024704 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.590 local terms energy: -168.584049 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -586.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686382 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.002 local terms energy: -158.516914 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -578.106326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352761 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.001 local terms energy: -149.120637 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -563.749102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417435 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.002 local terms energy: -146.877076 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.029 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -541.993482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822537 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.041 local terms energy: -137.822181 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -44.268 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -557.046475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502341 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.491597 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -497.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483894 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -130.724 Base-Backbone interact. energy: -1.001 local terms energy: -122.933892 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -475.079314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.079314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223995 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -125.665 Base-Backbone interact. energy: 0.049 local terms energy: -113.370020 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.228064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587427 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -167.584322 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821183 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.002 local terms energy: -165.458665 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.806 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.467447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544615 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.003 local terms energy: -157.710742 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -582.754170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035693 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.000 local terms energy: -149.017082 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.082717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217965 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.617 local terms energy: -164.946115 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -561.563049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338899 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.169 local terms energy: -147.074366 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -552.865780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026525 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.001 local terms energy: -143.180678 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.815 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -553.770991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456066 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.597 local terms energy: -146.671573 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -494.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328948 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.064 local terms energy: -133.626768 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -510.534595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262537 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.544 local terms energy: -131.462644 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -603.171958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336348 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.001 local terms energy: -170.150115 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.776 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: 112 Temperature: 0.950000 Total energy: -600.255921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354163 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.453047 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.663471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900281 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -165.237 Base-Backbone interact. energy: 0.710 local terms energy: -167.722926 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973371 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -161.465 Base-Backbone interact. energy: 0.337 local terms energy: -163.547269 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.891 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -581.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502881 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.218145 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -550.929590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142265 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.223 local terms energy: -151.161516 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -554.007759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418904 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.296 local terms energy: -146.367531 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -554.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378925 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.000 local terms energy: -146.658302 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.047 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: 112 Temperature: 1.300000 Total energy: -504.843824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.843824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.541148 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -134.738 Base-Backbone interact. energy: 1.014 local terms energy: -144.657332 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -500.922575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.922575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710513 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.563 local terms energy: -125.516479 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.496377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693354 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.631 local terms energy: -171.756541 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.978 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.429486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884927 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.293 local terms energy: -163.739409 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.134413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225974 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -160.348563 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.489806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728608 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.275232 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -584.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934889 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.096050 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.158 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -554.524059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255994 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.269 local terms energy: -135.774769 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.732 (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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -557.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367653 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.175 local terms energy: -144.521728 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -549.831767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689257 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.003 local terms energy: -136.610120 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -509.533684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.533684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212691 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -135.345 Base-Backbone interact. energy: 0.731 local terms energy: -122.717363 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -475.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269716 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -135.321 Base-Backbone interact. energy: 3.414 local terms energy: -115.318881 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069442 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.452 local terms energy: -166.332667 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.646 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.119362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195563 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.081 local terms energy: -162.186816 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -579.987706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355402 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.001 local terms energy: -152.137958 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -577.173979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466526 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.000 local terms energy: -150.038784 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -579.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780167 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.018 local terms energy: -155.675450 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -573.656234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817655 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.695 local terms energy: -152.494852 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -565.442031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976460 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.290 local terms energy: -145.375827 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -558.354333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089850 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.351 local terms energy: -134.825874 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.776 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -495.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121189 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -139.424 Base-Backbone interact. energy: 0.586 local terms energy: -130.645981 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -41.300 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -480.100825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286278 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -136.598 Base-Backbone interact. energy: 0.180 local terms energy: -121.445317 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -602.948562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132932 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.000 local terms energy: -168.087845 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -52.541 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125204 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.000 local terms energy: -156.782924 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -588.849362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114387 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.004 local terms energy: -157.245245 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -581.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305429 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.001 local terms energy: -156.829687 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.375 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -575.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866165 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -153.616379 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.093 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -577.763742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.220839 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.000 local terms energy: -156.869144 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -563.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345204 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -146.021969 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.208 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -557.332661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505646 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.001 local terms energy: -147.834292 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.687 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.419197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.341913 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.610 local terms energy: -125.285620 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -465.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.898147 (E_RNA) where: Base-Base interactions energy: -359.057 where: short stacking energy: -130.604 Base-Backbone interact. energy: 1.353 local terms energy: -109.168620 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.397237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.496578 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -165.263494 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.613 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.098156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290113 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.001 local terms energy: -159.344205 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.350 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -591.929202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174306 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.002 local terms energy: -155.407561 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -578.748602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827455 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -160.474 Base-Backbone interact. energy: 1.082 local terms energy: -156.327022 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -571.771320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284794 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -156.161 Base-Backbone interact. energy: 0.696 local terms energy: -153.186112 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -577.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155148 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.002 local terms energy: -154.726316 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -559.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928367 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.001 local terms energy: -146.714323 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -553.339208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.630528 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.241 local terms energy: -143.591226 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -521.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664128 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.279 local terms energy: -144.382941 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -468.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.225064 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -129.270 Base-Backbone interact. energy: -1.398 local terms energy: -114.249389 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -38.656 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.794380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.130402 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.293 local terms energy: -170.191649 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.273 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -594.967394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102912 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.001 local terms energy: -163.468894 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.613146 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.000 local terms energy: -161.162821 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -586.476978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763374 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.295 local terms energy: -162.174699 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.226 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -575.624164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680428 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.008 local terms energy: -162.623944 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -576.966155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393916 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.726936 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -569.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820160 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.706024 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -554.275031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999796 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.001 local terms energy: -148.506807 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -507.421290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.220034 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -137.319 Base-Backbone interact. energy: 0.348 local terms energy: -134.338199 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -474.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.484201 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.180 local terms energy: -116.968774 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.022061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.022061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492564 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.001 local terms energy: -168.124980 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -597.451231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672190 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -165.839354 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -588.315313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589953 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.362 local terms energy: -150.835509 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -568.381897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043368 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -146.551457 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804618 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.128 local terms energy: -158.425900 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -567.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849738 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.000 local terms energy: -156.428589 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -565.122009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415708 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.004 local terms energy: -152.381455 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.368 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -557.936030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324854 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.005 local terms energy: -140.405409 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -511.280087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039866 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -141.933 Base-Backbone interact. energy: 1.205 local terms energy: -126.073020 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -481.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.323929 (E_RNA) where: Base-Base interactions energy: -365.009 where: short stacking energy: -140.088 Base-Backbone interact. energy: 0.793 local terms energy: -124.107557 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -597.872343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.904328 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.002 local terms energy: -162.754236 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.032 (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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -594.452183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510673 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.102189 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.526016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696113 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.000 local terms energy: -168.864911 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -582.809279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918293 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.076 local terms energy: -157.186022 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.778 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -567.349541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483398 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.003 local terms energy: -146.463983 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -49.216 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -568.098839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308911 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.000 local terms energy: -146.024034 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -559.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225082 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -155.742 Base-Backbone interact. energy: 0.803 local terms energy: -149.793911 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -556.986875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587443 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.588 local terms energy: -143.241612 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -502.652403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.440422 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -133.536 Base-Backbone interact. energy: 1.153 local terms energy: -123.318967 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.544 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: 119 Temperature: 1.350000 Total energy: -479.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954903 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -130.381 Base-Backbone interact. energy: 0.081 local terms energy: -126.147359 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -601.942171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117229 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.000 local terms energy: -161.403105 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -588.017596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.017596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367914 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.007 local terms energy: -157.862912 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -582.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884225 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -158.925 Base-Backbone interact. energy: 0.049 local terms energy: -162.920245 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.899 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.798606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106038 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.002 local terms energy: -160.888212 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.062 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -568.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394485 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.003 local terms energy: -149.128911 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -565.265718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479226 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.003 local terms energy: -157.331503 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -557.103047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637437 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.175 local terms energy: -156.519323 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -544.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810069 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.003 local terms energy: -125.143664 where: bonds (distance) C4'-P energy: -5.276 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -483.140856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860985 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.443 local terms energy: -139.550209 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -492.035132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.035132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732802 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -137.575 Base-Backbone interact. energy: -1.195 local terms energy: -124.790839 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -603.646229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.646229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819706 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.000 local terms energy: -160.656785 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -593.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177362 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.223 local terms energy: -155.099279 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.527614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050597 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -154.662358 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -580.281652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765839 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.001 local terms energy: -158.909326 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.411 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -593.885140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177146 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.127577 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -52.353 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -569.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077987 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.001 local terms energy: -153.231129 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.972 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -554.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577034 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.050 local terms energy: -156.979555 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -548.755389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198155 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.093 local terms energy: -155.838838 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -495.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500974 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -142.208 Base-Backbone interact. energy: -1.582 local terms energy: -132.912557 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -486.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807780 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -134.048 Base-Backbone interact. energy: 0.132 local terms energy: -115.466524 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.771 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -597.494143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726090 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.003 local terms energy: -160.872556 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.397 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: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -595.307321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394049 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.631 local terms energy: -155.007843 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.479 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -589.347806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422867 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.001 local terms energy: -169.085023 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -566.943426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385068 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.002 local terms energy: -142.212760 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -573.070209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163855 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.000 local terms energy: -145.471373 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -581.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817116 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -159.166013 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.414 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.535694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976284 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.016 local terms energy: -149.918588 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -555.224255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530087 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.002 local terms energy: -150.491574 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -504.428429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.428429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692003 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -139.612 Base-Backbone interact. energy: 0.412 local terms energy: -130.472262 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -498.073183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012359 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.742 local terms energy: -124.113242 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -598.399903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433120 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.004 local terms energy: -165.524639 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -591.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352305 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.169 local terms energy: -167.219024 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -592.855623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103572 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.001 local terms energy: -146.769066 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.607 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.874155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142814 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.000 local terms energy: -158.644438 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -561.303569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574768 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.004 local terms energy: -150.961230 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.622 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -572.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181345 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.003 local terms energy: -163.470299 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -561.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.462477 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -143.120848 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -49.122 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -553.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426330 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.001 local terms energy: -150.774071 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -492.798516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424282 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.613 local terms energy: -127.924862 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 8.626 (S_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: 123 Temperature: 1.350000 Total energy: -506.660705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243523 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -138.226 Base-Backbone interact. energy: -1.027 local terms energy: -130.324374 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -603.640964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048735 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.003 local terms energy: -172.835414 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.408 (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: 124 Temperature: 0.950000 Total energy: -588.591432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875895 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.007 local terms energy: -167.336311 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.553 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -604.468583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.468583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615412 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.045 local terms energy: -161.982515 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -583.058776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503576 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.006 local terms energy: -161.047954 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.552 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: 124 Temperature: 1.100000 Total energy: -572.752295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005423 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.000 local terms energy: -146.185276 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.444 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: 124 Temperature: 1.150000 Total energy: -559.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880207 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.002 local terms energy: -142.847673 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -44.356 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -563.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255453 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.002 local terms energy: -147.117276 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -548.633666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089480 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.003 local terms energy: -152.082195 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -509.860658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.860658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990999 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.347 local terms energy: -122.308525 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -491.965510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.965510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196176 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.422 local terms energy: -111.837504 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -36.286 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694418 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.002 local terms energy: -163.849196 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -590.433751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766314 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.423 local terms energy: -163.584307 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.898 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -610.281912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.281912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394741 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.001 local terms energy: -167.712573 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -580.730715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028488 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -168.124 Base-Backbone interact. energy: 0.372 local terms energy: -144.792330 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105975 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.289 local terms energy: -155.970984 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -562.645957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210152 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.001 local terms energy: -149.358916 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -562.191167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418465 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.004 local terms energy: -140.477359 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -47.322 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -546.108456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093944 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.001 local terms energy: -149.759549 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -513.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134437 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -135.197 Base-Backbone interact. energy: 0.572 local terms energy: -141.610880 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -486.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479287 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -135.383 Base-Backbone interact. energy: -1.325 local terms energy: -118.945341 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -601.746466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.746466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174752 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.010 local terms energy: -167.224863 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -588.003012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262778 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.012 local terms energy: -155.379182 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -592.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471874 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.000 local terms energy: -164.165098 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.055 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -587.598708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865964 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.049 local terms energy: -153.896107 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -571.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933346 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -148.474303 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -571.471854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.471854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637613 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.432995 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -561.431873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708907 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.002 local terms energy: -135.613761 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.544 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -566.257552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454815 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.005 local terms energy: -150.044829 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.196 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: 126 Temperature: 1.300000 Total energy: -504.117695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.117695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415019 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -138.211 Base-Backbone interact. energy: -1.972 local terms energy: -116.764923 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -35.450 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -496.608863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.608863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.073873 (E_RNA) where: Base-Base interactions energy: -376.142 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.211 local terms energy: -120.720204 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -38.549 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.362743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411801 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.123 local terms energy: -171.476388 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.253222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528385 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.000 local terms energy: -161.239546 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -587.126321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364266 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.022 local terms energy: -153.219855 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.602 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -584.155530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312740 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.003 local terms energy: -157.978033 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.403 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.831721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214541 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.001 local terms energy: -156.693749 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.327 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -569.216991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910259 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.006 local terms energy: -146.636850 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.213 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -561.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034395 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.001 local terms energy: -138.847441 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -46.870 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -570.170803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439198 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.000 local terms energy: -159.965978 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.730 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: 127 Temperature: 1.300000 Total energy: -504.729163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.615346 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.548 local terms energy: -134.075479 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.239 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -482.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.330073 (E_RNA) where: Base-Base interactions energy: -358.999 where: short stacking energy: -134.188 Base-Backbone interact. energy: 0.435 local terms energy: -127.765892 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.126854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527757 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.129 local terms energy: -169.675668 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.993108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184826 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.016 local terms energy: -168.400266 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -587.948853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134053 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.049 local terms energy: -154.038724 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -583.286903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427959 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.243157 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687529 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.005 local terms energy: -149.961433 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -48.039 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -567.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637511 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.001 local terms energy: -139.441256 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -571.956275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303873 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.003 local terms energy: -156.236019 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -52.650 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -560.837859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039571 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.002 local terms energy: -147.511921 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.419 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -502.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368534 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -142.604 Base-Backbone interact. energy: -1.024 local terms energy: -139.867065 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -492.014218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887273 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -136.042 Base-Backbone interact. energy: 3.290 local terms energy: -127.493620 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 5.873 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -605.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201702 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.447477 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -592.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749469 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.123 local terms energy: -167.155405 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -586.789383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849075 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.005 local terms energy: -156.088453 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -574.305165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359060 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -163.060 Base-Backbone interact. energy: 0.455 local terms energy: -147.388524 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -589.095161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376129 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.002 local terms energy: -164.510191 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.237406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486671 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.042 local terms energy: -155.051053 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -551.519623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.519623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787536 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.133 local terms energy: -141.876319 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -556.750241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248625 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.004 local terms energy: -149.432627 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.131 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: 129 Temperature: 1.300000 Total energy: -490.242389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765748 (E_RNA) where: Base-Base interactions energy: -363.311 where: short stacking energy: -134.236 Base-Backbone interact. energy: 1.529 local terms energy: -130.983993 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -478.831247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951300 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -126.031 Base-Backbone interact. energy: 2.039 local terms energy: -134.181554 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -602.187999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502671 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.003 local terms energy: -167.992321 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.162 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.538478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672019 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.076 local terms energy: -159.697523 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.626819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764004 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.174 local terms energy: -158.188006 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.654 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -585.454909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902873 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.003 local terms energy: -159.516070 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.513552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831552 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.021 local terms energy: -157.278340 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.165 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: 130 Temperature: 1.150000 Total energy: -568.799256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272097 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.004 local terms energy: -151.326658 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -567.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460888 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.240 local terms energy: -154.105396 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -544.062157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421481 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.005 local terms energy: -153.987616 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -506.172238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.172238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088967 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.872 local terms energy: -131.070752 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.927 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -486.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617244 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.683 local terms energy: -130.450633 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -601.156981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362876 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.001 local terms energy: -157.527602 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.060 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -603.701522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960965 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -168.859337 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -588.576067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901253 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.612 local terms energy: -167.725273 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -578.319292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472046 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.007 local terms energy: -157.644776 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.346 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -574.154022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395840 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.002 local terms energy: -153.415525 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -577.503673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766462 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.295684 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.366 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: 131 Temperature: 1.200000 Total energy: -555.687340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088784 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -145.950433 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -548.895998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.516253 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.004 local terms energy: -148.294757 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -505.580413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.580413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986164 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -138.498 Base-Backbone interact. energy: 1.476 local terms energy: -122.499546 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.480 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -491.341899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.200852 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -133.331 Base-Backbone interact. energy: 0.927 local terms energy: -132.001838 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 4.859 (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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -599.844761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019955 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.003 local terms energy: -163.605219 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.992560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177101 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.129 local terms energy: -161.438202 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -594.240546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475721 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.166 local terms energy: -159.211332 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -576.855597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016480 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.001 local terms energy: -147.032123 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.204026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347274 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.177 local terms energy: -146.874650 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -569.545435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835240 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.001 local terms energy: -145.691869 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -558.578276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820759 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.005 local terms energy: -139.233785 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -550.130114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435846 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.075 local terms energy: -138.163654 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.556170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549320 (E_RNA) where: Base-Base interactions energy: -367.740 where: short stacking energy: -142.107 Base-Backbone interact. energy: 0.008 local terms energy: -123.900426 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -483.012956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185008 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.182 local terms energy: -127.621389 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -39.773 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -602.703772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886570 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.239 local terms energy: -157.621345 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -606.378068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442879 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.118527 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.919254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241988 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.008 local terms energy: -157.043109 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -581.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984853 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.166 local terms energy: -159.479729 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.066 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.904845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099696 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -153.978812 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.525 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -573.475729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718284 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.004 local terms energy: -154.306102 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.243 (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: 133 Temperature: 1.200000 Total energy: -564.300468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723979 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.084895 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -545.444350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653827 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.001 local terms energy: -126.847787 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -490.062124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.062124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.904850 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -134.644 Base-Backbone interact. energy: -1.079 local terms energy: -126.192749 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -499.596556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946557 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -135.817 Base-Backbone interact. energy: 1.300 local terms energy: -122.223674 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.489358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142311 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.635 local terms energy: -174.148801 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.521 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -590.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678027 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.001 local terms energy: -164.921723 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -586.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894535 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.288777 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -582.432538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496079 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.003 local terms energy: -158.324630 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.543628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913233 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.575 local terms energy: -153.041670 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -563.086641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611700 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.157 local terms energy: -150.375371 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -559.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323129 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.003 local terms energy: -149.295017 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -543.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618989 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.002 local terms energy: -145.169826 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -509.196235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689236 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.503 local terms energy: -140.988984 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -495.008011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839124 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.044 local terms energy: -118.646318 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -40.343 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -599.500084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854193 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.001 local terms energy: -170.396928 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -586.181909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508512 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.320 local terms energy: -160.618359 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.832 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -583.258572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439327 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.010 local terms energy: -152.892025 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930331 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.003 local terms energy: -160.110738 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -583.787801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900090 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.007 local terms energy: -154.840656 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -572.011467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284981 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.006 local terms energy: -156.055543 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -556.173992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523040 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.049 local terms energy: -143.976806 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -520.440196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.440196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483154 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -145.257 Base-Backbone interact. energy: 3.850 local terms energy: -128.440157 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -555.124021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215275 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.000 local terms energy: -140.086424 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -483.685394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.685394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.730278 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.165 local terms energy: -127.019967 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361144 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.000 local terms energy: -162.982821 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -589.863612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068398 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.003 local terms energy: -165.922119 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -586.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285753 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.004 local terms energy: -147.298053 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.862 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -579.286456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576507 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.000 local terms energy: -158.218563 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -569.261092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031963 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.005 local terms energy: -157.946286 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128232 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.024 local terms energy: -148.358334 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -569.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442383 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.001 local terms energy: -148.151873 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -502.818411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895338 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -133.423 Base-Backbone interact. energy: 0.271 local terms energy: -134.117936 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -534.971116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480556 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.803 local terms energy: -135.513557 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.387 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -471.439961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772095 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.721 local terms energy: -123.552755 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -600.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306340 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -164.529797 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834743 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.000 local terms energy: -158.538014 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.979020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101579 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.000 local terms energy: -152.590356 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -586.543084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842843 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.008 local terms energy: -156.309798 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514344 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.000 local terms energy: -145.079771 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961056 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.009746 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -570.532033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135744 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.122 local terms energy: -156.820049 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -557.820378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.153495 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -158.211 Base-Backbone interact. energy: 0.045 local terms energy: -136.344221 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.452 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -482.257508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.750808 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.983 local terms energy: -126.199743 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -492.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.239641 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.272 local terms energy: -131.502139 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -596.797450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976941 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.058879 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.617847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848784 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -157.283280 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -50.095 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -583.712640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084272 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.290 local terms energy: -162.366250 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -576.865632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132131 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.292 local terms energy: -144.620263 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.938351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218112 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -146.285368 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -575.505311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902303 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.010 local terms energy: -162.090654 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.088 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -565.861259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482216 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.001 local terms energy: -147.923129 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -550.560330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800483 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.012 local terms energy: -144.936284 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -480.216079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.828260 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -130.334 Base-Backbone interact. energy: 0.691 local terms energy: -132.235163 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -494.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.384476 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.385 local terms energy: -119.060081 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -595.877055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.877055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995095 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.336 local terms energy: -153.683880 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.070637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213350 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.123 local terms energy: -165.744680 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.185069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365439 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.514978 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.814 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.690594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846721 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.002 local terms energy: -151.137672 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.209 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -577.879686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025420 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.001 local terms energy: -157.815039 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.232 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -581.638539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755511 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.176 local terms energy: -157.453888 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.117 (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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -560.723864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748973 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.003 local terms energy: -151.391877 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -556.348185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231830 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.002 local terms energy: -146.242647 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -483.916913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898243 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -133.055 Base-Backbone interact. energy: 1.933 local terms energy: -121.606991 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -472.764463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.764463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.832291 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -136.411 Base-Backbone interact. energy: 1.597 local terms energy: -117.773432 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -597.521953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577639 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.000 local terms energy: -158.163751 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -612.873194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094314 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -174.459 Base-Backbone interact. energy: -0.000 local terms energy: -167.421665 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -587.036283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630043 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.156 local terms energy: -157.655528 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.643 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -577.154953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431013 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.002 local terms energy: -145.241654 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -51.831 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: 140 Temperature: 1.100000 Total energy: -588.103405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257247 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.001 local terms energy: -161.400928 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -574.644475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392384 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.003 local terms energy: -151.041661 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -558.598997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908127 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.001 local terms energy: -133.660726 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -548.913855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289011 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.019 local terms energy: -142.455498 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -496.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.957712 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.703 local terms energy: -128.594497 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -488.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472653 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.599 local terms energy: -124.812528 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.384107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.594559 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.002 local terms energy: -170.724277 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -589.914880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961577 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.212 local terms energy: -157.488555 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.561674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605133 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.017 local terms energy: -161.753426 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -587.434189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733120 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.018 local terms energy: -162.058045 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.845 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -587.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347085 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.000 local terms energy: -156.954544 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -568.157813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430099 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.034 local terms energy: -154.849335 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -562.849497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246711 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.003 local terms energy: -156.541256 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -489.898092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.898092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.259332 (E_RNA) where: Base-Base interactions energy: -364.818 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.508 local terms energy: -125.933643 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -557.847908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233334 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.583989 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -480.688185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.538714 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -130.487 Base-Backbone interact. energy: -1.471 local terms energy: -127.432282 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -604.907554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292947 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.005 local terms energy: -171.795343 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -585.434267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528997 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.002 local terms energy: -157.380883 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -585.415642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581382 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.009 local terms energy: -156.153383 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.496479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846500 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.304 local terms energy: -156.513753 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -580.823017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056854 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -148.533719 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -566.508547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711720 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.026 local terms energy: -154.784851 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -562.818038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082739 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.247415 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -514.957527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498371 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.223 local terms energy: -142.541003 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.033 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -547.970403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137402 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.105304 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -511.563428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.824334 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -139.052 Base-Backbone interact. energy: 2.496 local terms energy: -129.801579 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -599.910764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028103 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -161.110007 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.640 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.130873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452238 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.000 local terms energy: -156.816078 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.798 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -590.410859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876814 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.123 local terms energy: -155.566272 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.653219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743090 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.006 local terms energy: -158.076848 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -578.093462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.093462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465618 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.004 local terms energy: -155.229130 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -565.640016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056778 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -149.959691 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -552.995728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314273 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -137.894912 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -565.533501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962718 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.003 local terms energy: -147.650125 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.832 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -494.620273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.620273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556698 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.941 local terms energy: -131.564381 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -38.678 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -479.613791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383681 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -138.956 Base-Backbone interact. energy: 1.217 local terms energy: -125.040153 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -599.242511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.242511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282002 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.004 local terms energy: -157.003474 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.155375 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.007 local terms energy: -165.488102 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.745 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: 144 Temperature: 1.000000 Total energy: -592.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501815 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -157.120596 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.766742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949630 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -161.633018 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -581.735316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024112 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.006 local terms energy: -150.854845 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -562.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030239 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.003 local terms energy: -149.289612 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -561.432416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683870 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -160.604 Base-Backbone interact. energy: 2.645 local terms energy: -146.452246 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -550.573943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.573943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970220 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.003 local terms energy: -134.781613 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.804928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781275 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.513 local terms energy: -132.372012 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.103557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.419720 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.546 local terms energy: -119.034791 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895508 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.005 local terms energy: -166.218312 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036610 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.013 local terms energy: -162.170693 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -584.817806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182016 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.001 local terms energy: -170.586620 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.162 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: 145 Temperature: 1.050000 Total energy: -581.956318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282758 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.293 local terms energy: -153.119520 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.264 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -588.991393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569746 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.060 local terms energy: -159.640307 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -574.970734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477742 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.903253 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -566.711490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888497 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.017 local terms energy: -143.207765 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -50.730 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -550.904723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474096 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.413 local terms energy: -146.065062 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -504.857386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.931413 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.246 local terms energy: -129.375107 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -485.008937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.008937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.507446 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.364 local terms energy: -118.981656 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -37.200 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -603.694294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037518 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.000 local terms energy: -172.068099 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.858133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148637 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.000 local terms energy: -167.268784 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.223 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: 146 Temperature: 1.000000 Total energy: -596.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794970 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.002 local terms energy: -166.096973 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.902 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.354798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464853 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.002 local terms energy: -155.388973 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -584.966855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557571 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.002 local terms energy: -159.632434 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.365 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -571.442826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504193 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.008 local terms energy: -141.720912 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -564.020652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336130 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.002 local terms energy: -148.883597 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -565.528861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612715 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.587 local terms energy: -151.102586 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.578 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -499.284126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.907022 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -134.078 Base-Backbone interact. energy: 2.089 local terms energy: -118.306682 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -467.125570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.125570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.767006 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -134.382 Base-Backbone interact. energy: 0.103 local terms energy: -114.747314 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.411186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.411186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598032 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.041 local terms energy: -166.980257 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.693 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.375516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507425 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.289 local terms energy: -163.823995 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.848 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -594.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118490 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.002 local terms energy: -161.290854 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -46.483 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: 147 Temperature: 1.050000 Total energy: -593.042690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128750 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -166.506 Base-Backbone interact. energy: 0.461 local terms energy: -158.507687 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -580.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386474 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.004 local terms energy: -152.327976 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -575.446287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800982 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.290 local terms energy: -152.216408 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.135 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -561.979910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375968 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -148.507597 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -521.135113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780484 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.130 local terms energy: -138.014203 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -543.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143317 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.016 local terms energy: -138.620670 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -49.710 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -482.421573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146843 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.786 local terms energy: -120.224216 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -604.587239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866830 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.001 local terms energy: -165.486442 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.065591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329232 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -174.417 Base-Backbone interact. energy: 0.077 local terms energy: -162.698792 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.978 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -592.851033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104476 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.575 local terms energy: -160.673412 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -587.795117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136106 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.485570 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.059372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359462 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.004 local terms energy: -157.881083 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -579.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708040 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.005 local terms energy: -151.678841 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.822 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -562.723930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841219 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -140.027781 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -51.688 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -511.564964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.152669 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -138.048 Base-Backbone interact. energy: 5.664 local terms energy: -134.950140 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.776 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -564.063793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340820 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.043 local terms energy: -146.559675 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -51.459 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -485.783693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294836 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.049 local terms energy: -110.625031 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.422269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.624186 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.000 local terms energy: -175.322247 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802888 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.058157 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.458067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789894 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.000 local terms energy: -167.458758 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -581.869513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474869 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.006 local terms energy: -162.782967 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.148 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -577.398884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606781 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.004 local terms energy: -155.484498 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.404 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.869995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048170 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.909792 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -47.777 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.447475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299273 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.109 local terms energy: -159.955391 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.129 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -556.628939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031591 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.166 local terms energy: -139.133136 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.573 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: 149 Temperature: 1.300000 Total energy: -498.471766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.217605 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -139.327 Base-Backbone interact. energy: 0.018 local terms energy: -127.390512 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -40.035 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -466.454468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.948674 (E_RNA) where: Base-Base interactions energy: -352.863 where: short stacking energy: -130.620 Base-Backbone interact. energy: 1.840 local terms energy: -118.925163 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.467592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878780 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.041 local terms energy: -164.989801 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.059766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178600 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.000 local terms energy: -171.781324 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -588.535021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805307 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.094 local terms energy: -157.957898 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.373 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -585.053841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180496 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.000 local terms energy: -156.713482 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.878 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -585.505605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635330 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.000 local terms energy: -151.015299 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.072 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -583.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348737 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.398 local terms energy: -157.649393 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -573.587064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727030 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -144.152184 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -554.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317813 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.005 local terms energy: -144.466051 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -505.907834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.611547 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -141.772 Base-Backbone interact. energy: 4.496 local terms energy: -121.682470 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -469.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656728 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -131.311 Base-Backbone interact. energy: 0.599 local terms energy: -126.423818 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -601.556418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913848 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.507517 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.968 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.111195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.322658 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.033 local terms energy: -159.883727 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.080 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330849 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -168.523501 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.542 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: 151 Temperature: 1.050000 Total energy: -585.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289627 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.935971 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -584.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383874 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.041 local terms energy: -152.014307 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -567.436975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694924 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.008 local terms energy: -143.498261 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.393 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -566.414988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657421 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.004 local terms energy: -148.399997 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -569.669012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022106 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.047 local terms energy: -154.594806 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -511.714400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.170322 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -123.319 Base-Backbone interact. energy: 1.439 local terms energy: -143.268836 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.308 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -486.441024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.441024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427751 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -138.310 Base-Backbone interact. energy: 0.608 local terms energy: -124.696710 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -597.134587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413070 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.003 local terms energy: -159.395023 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.589 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.501583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157116 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.550667 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.748971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018954 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.290010 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -51.511 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.166748 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.041 local terms energy: -150.171220 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.780144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015546 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.011 local terms energy: -151.432874 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.007 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -577.603471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725384 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.762973 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.574 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -569.466010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680962 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.002 local terms energy: -148.339737 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -553.590556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410528 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.118 local terms energy: -147.808165 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -524.303388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251887 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -144.485 Base-Backbone interact. energy: 0.580 local terms energy: -138.604667 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -463.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178412 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -133.254 Base-Backbone interact. energy: 1.694 local terms energy: -116.293744 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -602.744960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225994 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.000 local terms energy: -170.692227 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.473237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494150 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.007 local terms energy: -158.038021 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -588.987296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400885 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.042 local terms energy: -159.332281 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.417 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -585.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533682 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.008 local terms energy: -163.640003 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -589.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684234 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -159.955982 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104683 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.008 local terms energy: -148.791760 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -558.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019243 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.002 local terms energy: -141.597947 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.949 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -524.963396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.235703 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.039 local terms energy: -138.850811 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -542.404088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979282 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.048 local terms energy: -138.522848 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -468.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868138 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.880 local terms energy: -134.308435 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.841611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.841611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886616 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.000 local terms energy: -173.532583 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -53.657 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: 154 Temperature: 0.950000 Total energy: -596.820450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.820450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009451 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -165.702 Base-Backbone interact. energy: 2.309 local terms energy: -160.429963 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -52.078 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: 154 Temperature: 1.000000 Total energy: -582.746178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997353 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.156 local terms energy: -163.381151 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -579.642920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901435 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.975435 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -580.280912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568673 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.009 local terms energy: -152.553939 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -572.047765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144889 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.123 local terms energy: -152.531295 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -553.887353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283074 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.001 local terms energy: -141.681377 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.055 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -514.409590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.580449 (E_RNA) where: Base-Base interactions energy: -367.879 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.868 local terms energy: -148.662657 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -527.252036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.407695 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.002 local terms energy: -136.919739 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.178094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.178094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.652561 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.490 local terms energy: -133.373036 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502267 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.001 local terms energy: -162.357409 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.307 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -600.088805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441155 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.000 local terms energy: -166.733714 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -588.598730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149325 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.001 local terms energy: -168.746671 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -585.209509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347658 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.002 local terms energy: -156.670700 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.878 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -571.154284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778546 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.042 local terms energy: -154.894558 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.534 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -569.141191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302912 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.007 local terms energy: -144.062842 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -564.723184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060198 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.214 local terms energy: -146.619755 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -539.342963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758684 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.001 local terms energy: -140.247775 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.416 (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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -495.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119231 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -133.127 Base-Backbone interact. energy: -1.018 local terms energy: -120.213975 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -474.412804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.412804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.990777 (E_RNA) where: Base-Base interactions energy: -356.780 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.379 local terms energy: -118.831783 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -599.714807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208129 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -158.108951 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -595.888179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105542 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.000 local terms energy: -161.215079 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -587.916885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107872 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.003 local terms energy: -159.937394 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -52.870 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: 156 Temperature: 1.050000 Total energy: -583.476231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025617 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.537116 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -581.035076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146307 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.000 local terms energy: -153.084011 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.997 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -567.989258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250201 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.047 local terms energy: -149.607143 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.624 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -561.956841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338306 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.030 local terms energy: -145.871673 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -575.182634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512608 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.003 local terms energy: -152.662654 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.517 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -491.334148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442363 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -130.609 Base-Backbone interact. energy: 0.273 local terms energy: -141.431101 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -476.043034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.310378 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.554 local terms energy: -112.216524 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.268583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472642 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.003 local terms energy: -167.465682 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -599.993738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122745 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.317 local terms energy: -162.344826 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -583.890017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084877 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.924895 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.217555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358264 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -162.495051 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -579.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310729 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.003 local terms energy: -153.065233 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -558.428347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196442 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.003 local terms energy: -160.446388 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.371191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613046 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.042 local terms energy: -158.840688 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -564.614185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832391 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.022 local terms energy: -141.685490 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -494.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908845 (E_RNA) where: Base-Base interactions energy: -362.552 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.997 local terms energy: -136.359804 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -477.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839915 (E_RNA) where: Base-Base interactions energy: -361.605 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.039 local terms energy: -117.195907 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -600.379981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605043 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.122 local terms energy: -175.641635 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -593.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291619 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.128 local terms energy: -162.006928 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -583.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837064 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.412 local terms energy: -155.910730 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.515 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: 158 Temperature: 1.050000 Total energy: -572.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977740 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.046 local terms energy: -149.877680 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.258 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: 158 Temperature: 1.100000 Total energy: -563.887919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.355389 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.010 local terms energy: -146.512584 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -571.265057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720079 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.620 local terms energy: -152.434237 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.206 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -572.941352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246731 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.007 local terms energy: -148.156633 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -555.403223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034870 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.000 local terms energy: -142.301110 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -504.337655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.337655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302710 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -130.868 Base-Backbone interact. energy: 0.656 local terms energy: -134.176148 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -39.002 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -489.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695458 (E_RNA) where: Base-Base interactions energy: -357.090 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.751 local terms energy: -133.854415 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.392213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678921 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.000 local terms energy: -169.830205 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -608.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.952390 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.000 local terms energy: -162.425323 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -585.175850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404984 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.041 local terms energy: -150.417139 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.649955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060101 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -159.776160 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.840458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193746 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.296 local terms energy: -153.850514 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.353 (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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -575.122524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264983 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.047 local terms energy: -148.868030 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -571.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986318 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -156.569 Base-Backbone interact. energy: -1.054 local terms energy: -158.744193 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -45.132 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -559.324197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609103 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.000 local terms energy: -151.865296 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.744 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -503.425234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.425234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904047 (E_RNA) where: Base-Base interactions energy: -370.444 where: short stacking energy: -132.982 Base-Backbone interact. energy: 1.052 local terms energy: -135.512245 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -37.150 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -460.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316604 (E_RNA) where: Base-Base interactions energy: -333.239 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.078 local terms energy: -128.998862 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 1.469 (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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.071183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.250123 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.042 local terms energy: -166.478229 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.856024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108381 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -161.995140 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153751 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -159.964161 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.237461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689173 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.002 local terms energy: -142.744392 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.560 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -575.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551162 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.001 local terms energy: -148.514932 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -562.884608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255625 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.290 local terms energy: -148.869807 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -49.729 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -568.534632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.840699 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.005 local terms energy: -148.661449 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.946 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -567.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641052 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -153.992 Base-Backbone interact. energy: 0.052 local terms energy: -159.415478 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -499.854107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035703 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -143.858 Base-Backbone interact. energy: 4.641 local terms energy: -122.962414 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -485.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.802115 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.058 local terms energy: -135.741836 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -608.111711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418376 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.080 local terms energy: -170.317494 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -48.450 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: 161 Temperature: 0.950000 Total energy: -593.714277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765830 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.002 local terms energy: -162.463613 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.524522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922084 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -158.562178 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.768 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -591.873658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.873658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057772 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.003 local terms energy: -151.738077 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -572.158129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323631 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.001 local terms energy: -145.506732 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -577.289379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497402 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -162.463885 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -563.332555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669302 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.003 local terms energy: -148.987965 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -490.337938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.337938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028505 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -140.935 Base-Backbone interact. energy: 1.152 local terms energy: -116.564999 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 4.691 (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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -539.272270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630526 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.182 local terms energy: -141.381882 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -480.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905397 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.302 local terms energy: -134.006297 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -609.076598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138386 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -166.492631 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.233 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: 162 Temperature: 0.950000 Total energy: -599.010045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.133697 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.002 local terms energy: -160.354864 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -587.160713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251189 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.583849 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.104 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -582.912829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954698 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.002 local terms energy: -159.961889 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.491437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590543 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.008 local terms energy: -148.073698 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.095703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756264 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.041 local terms energy: -158.419680 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -555.763096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319270 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.009 local terms energy: -147.385140 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -494.127880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.867765 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.991 local terms energy: -140.106488 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -38.679 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -530.251318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.419527 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.028 local terms energy: -144.704070 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -493.437253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.025019 (E_RNA) where: Base-Base interactions energy: -364.395 where: short stacking energy: -138.948 Base-Backbone interact. energy: 2.844 local terms energy: -133.474504 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.103386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211978 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.001 local terms energy: -165.228818 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.226243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429935 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.853169 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.703 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: 163 Temperature: 1.000000 Total energy: -593.883099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059391 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.559 local terms energy: -160.313634 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -574.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854348 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.369 local terms energy: -147.194917 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -573.764533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.764533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200660 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.006 local terms energy: -152.138893 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.091 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -556.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785068 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.303 local terms energy: -149.597346 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -571.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803552 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.004 local terms energy: -163.397347 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -545.675352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833276 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.001 local terms energy: -143.469686 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.004 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -469.769260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.229906 (E_RNA) where: Base-Base interactions energy: -349.401 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.058 local terms energy: -123.770692 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -490.195511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.169612 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.858 local terms energy: -119.930292 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -609.366710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412622 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.003 local terms energy: -171.508338 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.471142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616084 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.048616 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -590.826972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084049 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.157 local terms energy: -162.551931 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -580.209739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515961 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.041 local terms energy: -155.640203 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -566.365294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962510 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.128 local terms energy: -144.075083 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -580.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837423 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.003 local terms energy: -152.716335 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -52.299 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -541.538475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634147 (E_RNA) where: Base-Base interactions energy: -398.130 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.270 local terms energy: -143.234746 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -575.849069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.849069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959399 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.006 local terms energy: -155.879817 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -498.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321753 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -143.210 Base-Backbone interact. energy: 0.445 local terms energy: -141.211019 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -457.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.778755 (E_RNA) where: Base-Base interactions energy: -340.261 where: short stacking energy: -124.111 Base-Backbone interact. energy: 2.321 local terms energy: -125.838588 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -599.500217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851232 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.000 local terms energy: -168.203952 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -587.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767703 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.002 local terms energy: -157.561474 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.055594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108254 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.006 local terms energy: -158.534423 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -572.332136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439515 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.044 local terms energy: -148.789864 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -579.933485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066374 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.000 local terms energy: -156.655889 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.320 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -577.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990556 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.000 local terms energy: -153.382401 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.739 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -544.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491900 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.002 local terms energy: -144.499272 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.124 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -545.223285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508148 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.005 local terms energy: -134.214455 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -500.348329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.620376 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -140.431 Base-Backbone interact. energy: 0.328 local terms energy: -128.123611 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -483.469093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.968563 (E_RNA) where: Base-Base interactions energy: -368.987 where: short stacking energy: -137.273 Base-Backbone interact. energy: 0.281 local terms energy: -116.263148 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -604.177597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352424 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.002 local terms energy: -165.903215 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.666492 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -156.126073 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.399460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498094 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.002 local terms energy: -161.243131 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -578.834706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079408 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.063 local terms energy: -156.552147 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.669430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093813 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -164.817 Base-Backbone interact. energy: 0.126 local terms energy: -155.293665 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.489369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927637 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.238 local terms energy: -151.837964 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -548.530041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816935 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.007 local terms energy: -146.039311 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.553 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -550.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616532 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.007 local terms energy: -145.230074 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -493.382321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609193 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -132.558 Base-Backbone interact. energy: 0.657 local terms energy: -126.136336 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -478.063510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.799878 (E_RNA) where: Base-Base interactions energy: -352.845 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.298 local terms energy: -127.656561 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.112559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281710 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.002 local terms energy: -168.872957 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -593.988905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091710 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.042 local terms energy: -157.495664 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.277 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -590.162427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332016 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.211 local terms energy: -161.080485 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.530565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695078 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.241 local terms energy: -166.315570 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.983 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: 167 Temperature: 1.100000 Total energy: -576.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813019 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -148.942623 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -578.101801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324102 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.156 local terms energy: -154.165898 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -560.432056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588138 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.005 local terms energy: -145.658397 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -550.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437882 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.165 local terms energy: -142.509709 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -501.800948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.763300 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -135.725 Base-Backbone interact. energy: -3.038 local terms energy: -125.288537 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -40.444 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -481.742338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.742338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157437 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.189 local terms energy: -114.285448 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -604.547277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626074 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.973091 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -591.128790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429721 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -164.538 Base-Backbone interact. energy: 0.421 local terms energy: -159.151389 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.671 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -597.533464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677786 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -162.105683 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751907 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.210617 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.855 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.894819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074011 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.000 local terms energy: -156.020752 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -567.899101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411614 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -147.782125 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -550.862563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452667 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.239 local terms energy: -148.671901 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -550.317419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544718 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.004 local terms energy: -140.279553 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -484.113877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.104401 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.114 local terms energy: -117.387098 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -478.258837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.906742 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.438 local terms energy: -130.143264 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -606.696368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114790 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.041 local terms energy: -165.421577 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.742500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896402 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.015 local terms energy: -164.605453 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -595.754117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362440 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.000 local terms energy: -169.204628 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.666 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -587.887197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999713 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -160.875503 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -568.518574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964939 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.070 local terms energy: -157.029406 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -580.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180417 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.122 local terms energy: -162.483472 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -553.868940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.066153 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.003 local terms energy: -137.235652 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -551.000432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505594 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.006 local terms energy: -150.045789 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.420 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.209711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324642 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -131.042 Base-Backbone interact. energy: 0.453 local terms energy: -128.444868 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -481.009300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249558 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -131.624 Base-Backbone interact. energy: -2.352 local terms energy: -134.215638 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -595.497901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.698283 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.042 local terms energy: -160.341582 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -596.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520945 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.000 local terms energy: -164.023707 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.737 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -595.767606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024912 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -168.868 Base-Backbone interact. energy: 0.996 local terms energy: -156.194130 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684087 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.174 local terms energy: -160.743083 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -589.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862624 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.041 local terms energy: -158.730740 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -563.782433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195010 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -149.919533 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -556.670021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069806 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.005 local terms energy: -141.510882 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -550.384292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582157 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.004 local terms energy: -136.160061 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.587 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -491.191597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062741 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.314 local terms energy: -134.765774 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -499.326202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.326202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050215 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -138.644 Base-Backbone interact. energy: -1.339 local terms energy: -134.437776 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.639311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824231 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.413 local terms energy: -162.591876 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -597.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767909 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -164.469 Base-Backbone interact. energy: 0.851 local terms energy: -163.020458 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -591.855178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016372 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.001 local terms energy: -152.531220 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.918759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093975 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -162.144 Base-Backbone interact. energy: 0.358 local terms energy: -167.722285 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.614 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: 171 Temperature: 1.100000 Total energy: -581.617432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117268 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.004 local terms energy: -157.892754 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -51.596 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -567.084091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322269 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.004 local terms energy: -148.932623 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.414 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -557.263314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589723 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.007 local terms energy: -145.476018 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -557.789988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115991 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.000 local terms energy: -133.090017 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -495.196205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.190350 (E_RNA) where: Base-Base interactions energy: -364.438 where: short stacking energy: -132.832 Base-Backbone interact. energy: 0.955 local terms energy: -132.707066 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -470.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698606 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.353 local terms energy: -132.260689 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -604.000410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246147 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.005 local terms energy: -164.122808 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -594.470500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672622 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.004 local terms energy: -163.060762 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.900 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -594.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905912 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.011 local terms energy: -162.259038 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -579.386646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725476 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -151.472723 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -565.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582690 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.244 local terms energy: -143.359466 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -576.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236368 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.001 local terms energy: -160.113822 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.019 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -558.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748079 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.003 local terms energy: -140.420086 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -552.059931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248413 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.008 local terms energy: -139.943334 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.058 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.791623 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.526 local terms energy: -124.711648 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -469.945066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.317096 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -132.696 Base-Backbone interact. energy: 3.548 local terms energy: -116.853284 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -601.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337202 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.002 local terms energy: -164.895351 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.386 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.138678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190738 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.000 local terms energy: -159.675867 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -593.794284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972224 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -163.388856 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.813 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.082903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357297 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -168.651213 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -580.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455547 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.043 local terms energy: -157.260138 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493873 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.165 local terms energy: -146.088720 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -569.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.931859 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -164.065 Base-Backbone interact. energy: 0.028 local terms energy: -148.185436 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -554.166011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423048 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.001 local terms energy: -139.072323 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.949 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: 173 Temperature: 1.300000 Total energy: -495.937415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.937415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472337 (E_RNA) where: Base-Base interactions energy: -376.222 where: short stacking energy: -139.673 Base-Backbone interact. energy: 1.935 local terms energy: -122.186132 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -467.648016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.648016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.069334 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.171 local terms energy: -123.644959 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690622 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.001 local terms energy: -166.463940 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663860 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -170.340 Base-Backbone interact. energy: 0.402 local terms energy: -164.196741 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824400 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.000 local terms energy: -159.218225 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -593.656952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745817 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.133758 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -588.655957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713721 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.000 local terms energy: -159.092452 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -567.539445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771916 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.003 local terms energy: -152.686814 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -51.077 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: 174 Temperature: 1.200000 Total energy: -559.014539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220823 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.169 local terms energy: -137.512649 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -51.224 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -554.143317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604705 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.008 local terms energy: -143.832681 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.495 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -482.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325252 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.037 local terms energy: -131.114325 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 6.160 (S_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: 174 Temperature: 1.350000 Total energy: -480.057788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.057788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.874563 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.338 local terms energy: -116.959443 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.396612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557624 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.002 local terms energy: -167.477852 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.598 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328446 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.041 local terms energy: -157.572846 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -587.087230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249764 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -162.492 Base-Backbone interact. energy: 0.197 local terms energy: -160.623400 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429979 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.005 local terms energy: -163.132342 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.069 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -577.558546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109844 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.576 local terms energy: -156.337783 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -564.379604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504707 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.002 local terms energy: -150.150235 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -566.277098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622047 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.007 local terms energy: -152.975408 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -549.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.606940 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.001 local terms energy: -138.533340 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.645 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -481.907462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.600753 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -132.865 Base-Backbone interact. energy: 3.312 local terms energy: -127.291767 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -492.230294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049729 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -140.436 Base-Backbone interact. energy: 0.363 local terms energy: -137.361375 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.526607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902332 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.000 local terms energy: -163.576826 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.130 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -601.275422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365107 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.002 local terms energy: -160.799932 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.159 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: 176 Temperature: 1.000000 Total energy: -591.897885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193454 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -164.763437 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.528175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620971 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -151.383505 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.403 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -578.810016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933013 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -149.172905 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -572.654247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002564 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.125 local terms energy: -157.285956 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -48.787 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -554.779806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883437 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.001 local terms energy: -140.598032 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.662 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -551.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899029 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.003 local terms energy: -140.913894 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -483.832742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581868 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.239 local terms energy: -117.726630 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 4.749 (S_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: 176 Temperature: 1.350000 Total energy: -474.912470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.912470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025213 (E_RNA) where: Base-Base interactions energy: -348.658 where: short stacking energy: -127.965 Base-Backbone interact. energy: 1.489 local terms energy: -132.856705 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 5.113 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.162507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320890 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -166.401671 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.215085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298068 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.000 local terms energy: -162.407020 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.554 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -589.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369112 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.018 local terms energy: -166.495535 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.012050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159103 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.002 local terms energy: -169.619784 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.094 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: 177 Temperature: 1.100000 Total energy: -580.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353002 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.268 local terms energy: -155.229024 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.844 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.619622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962311 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.053 local terms energy: -154.698229 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -558.891217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.059803 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.002 local terms energy: -139.973935 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -563.449653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742266 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.005 local terms energy: -151.162849 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -494.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806105 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -134.966 Base-Backbone interact. energy: 4.306 local terms energy: -136.414505 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -489.003506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.426693 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -141.838 Base-Backbone interact. energy: 1.292 local terms energy: -125.269500 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.423 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.299938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649324 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.002 local terms energy: -164.755868 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.258 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -596.164390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384594 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.279 local terms energy: -159.725115 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.107807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200813 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -157.877801 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -585.608111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858185 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.048 local terms energy: -154.101841 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.095420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197773 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.010 local terms energy: -152.767995 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -571.295054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610360 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -163.824 Base-Backbone interact. energy: 0.573 local terms energy: -156.703788 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -562.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189180 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.001 local terms energy: -146.660091 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -50.016 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -546.842499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128900 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.240 local terms energy: -137.143846 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -492.330937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034352 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.100 local terms energy: -129.734331 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.281258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.281258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368360 (E_RNA) where: Base-Base interactions energy: -342.540 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.340 local terms energy: -131.488243 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.377522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500454 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.005 local terms energy: -160.369453 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -597.645755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839968 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.238 local terms energy: -170.566965 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147220 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.086848 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -581.214233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327255 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.001 local terms energy: -152.773164 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.185 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.875263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141204 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.006 local terms energy: -153.900042 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.586 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -565.590783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814514 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.002 local terms energy: -146.570660 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -554.057202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479621 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.052 local terms energy: -144.726344 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -557.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216256 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.007 local terms energy: -139.141232 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -500.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546306 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.393 local terms energy: -128.406149 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -487.297772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.297772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450961 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -136.180 Base-Backbone interact. energy: 1.057 local terms energy: -121.465048 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -597.067215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574836 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.865268 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992563 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.002 local terms energy: -160.890996 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.440 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: 180 Temperature: 1.000000 Total energy: -591.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804907 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.052 local terms energy: -164.827921 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -584.684584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438477 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.000 local terms energy: -164.288953 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -566.739728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382118 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.005 local terms energy: -160.690571 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -564.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949580 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.024 local terms energy: -155.817380 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -568.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851096 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.009 local terms energy: -153.968603 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -557.979021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368791 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.065411 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.045 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: 180 Temperature: 1.300000 Total energy: -478.870969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.680366 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -137.106 Base-Backbone interact. energy: 7.358 local terms energy: -118.337757 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -465.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.211354 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -138.133 Base-Backbone interact. energy: 3.465 local terms energy: -116.828788 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -602.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228844 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.004 local terms energy: -168.989391 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.341 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -595.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099501 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.047 local terms energy: -156.586604 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.036879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173116 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -164.045581 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.247448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948058 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.007 local terms energy: -167.543491 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -577.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356737 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.000 local terms energy: -153.722731 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.239 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -564.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411567 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.154 local terms energy: -154.488619 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -550.968994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040812 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.028 local terms energy: -149.231780 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -548.369730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018810 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.002 local terms energy: -137.838570 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -497.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995133 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.055 local terms energy: -134.560003 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -491.550825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.550825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313873 (E_RNA) where: Base-Base interactions energy: -377.711 where: short stacking energy: -138.167 Base-Backbone interact. energy: 3.599 local terms energy: -120.529437 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -597.278959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596551 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.004 local terms energy: -159.288755 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.727 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: 182 Temperature: 0.950000 Total energy: -598.995359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145108 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -163.810018 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -584.145086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652749 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.130 local terms energy: -162.167486 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210862 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.569061 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.697 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -573.577038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848350 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.012 local terms energy: -153.066794 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.270 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295760 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.002 local terms energy: -151.257539 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -564.052363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268943 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.280 local terms energy: -153.731774 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -547.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257206 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -151.212 Base-Backbone interact. energy: 0.086 local terms energy: -145.670951 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -496.175791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.175791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123195 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -128.777 Base-Backbone interact. energy: 2.912 local terms energy: -140.790428 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -489.810027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.598452 (E_RNA) where: Base-Base interactions energy: -363.176 where: short stacking energy: -132.246 Base-Backbone interact. energy: 1.317 local terms energy: -129.739367 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.161742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348019 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.515520 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.202 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: 183 Temperature: 0.950000 Total energy: -597.220325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367866 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.007 local terms energy: -166.764344 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.757 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -586.217939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377960 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.058 local terms energy: -144.628307 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -50.343 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -584.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757953 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.291 local terms energy: -151.634255 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.749 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -577.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638329 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.282 local terms energy: -155.246953 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.526982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746685 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.435 local terms energy: -156.570411 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -567.182373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007587 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.123 local terms energy: -146.582106 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.386 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -573.255350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.255350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299981 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.000 local terms energy: -151.024318 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -509.381634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.381634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429940 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -135.736 Base-Backbone interact. energy: 0.717 local terms energy: -139.264735 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -478.037365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.037365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284438 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.706 local terms energy: -122.855514 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -598.158347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164663 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.002 local terms energy: -164.026564 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.811163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922642 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -160.265355 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.673 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.450096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604116 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.280 local terms energy: -161.440009 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -574.905900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018813 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.005 local terms energy: -158.219336 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.245 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -581.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335354 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.001 local terms energy: -149.413468 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -580.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492467 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.003 local terms energy: -155.112429 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -564.658783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782031 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.004 local terms energy: -149.565644 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -555.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494305 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.002 local terms energy: -152.167115 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -508.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.918046 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.279 local terms energy: -129.720693 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -497.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328754 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -132.890 Base-Backbone interact. energy: 0.298 local terms energy: -137.018821 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -37.837 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -600.470781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710421 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.290 local terms energy: -158.041494 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.823 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807077 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.008 local terms energy: -160.634687 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482195 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -147.436476 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.502805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771352 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.002 local terms energy: -161.781810 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.722 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -577.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525349 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -146.068513 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -46.931 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.747726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832508 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.165 local terms energy: -158.632412 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -567.179210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371787 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.014 local terms energy: -152.023899 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.370 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -557.147867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458607 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.416 local terms energy: -141.556119 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -494.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.464116 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -131.962 Base-Backbone interact. energy: 3.092 local terms energy: -128.259707 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -490.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.245363 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.350 local terms energy: -124.326065 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.585717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855675 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.003 local terms energy: -168.182361 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.833 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -591.984436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177519 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.001 local terms energy: -162.420211 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.786 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -586.142974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292875 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.002 local terms energy: -155.506573 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.367 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: 186 Temperature: 1.050000 Total energy: -577.954915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204225 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.216 local terms energy: -156.340136 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.165 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -570.884032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459406 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.000 local terms energy: -160.175411 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -569.720808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008597 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.000 local terms energy: -157.715475 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.999 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -565.158344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897698 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.002 local terms energy: -149.942757 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.525 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -553.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103190 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.001 local terms energy: -156.407407 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -496.789428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.714465 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -134.807 Base-Backbone interact. energy: 2.579 local terms energy: -121.587292 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -484.839631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.839631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908335 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.824 local terms energy: -122.119698 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -600.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135801 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.414 local terms energy: -163.383623 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -585.239927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.239927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370558 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -167.976 Base-Backbone interact. energy: 1.956 local terms energy: -153.913799 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024655 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.020 local terms energy: -155.824715 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -48.943 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.206928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466144 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.002 local terms energy: -157.978766 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412996 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.000 local terms energy: -143.880277 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -44.510 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: 187 Temperature: 1.150000 Total energy: -577.257801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.376791 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.031 local terms energy: -162.235750 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.131 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -556.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584895 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.413 local terms energy: -143.998237 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.901 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -547.122402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805350 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.042 local terms energy: -141.473902 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -480.400176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.400176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271697 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -128.163 Base-Backbone interact. energy: -1.719 local terms energy: -119.874993 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -499.052986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646412 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -141.124 Base-Backbone interact. energy: -1.335 local terms energy: -128.165705 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -594.821642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208922 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -167.042 Base-Backbone interact. energy: 0.497 local terms energy: -157.151150 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.243 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.516534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812632 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.126 local terms energy: -168.438743 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.899 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.860776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067819 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.010 local terms energy: -156.838015 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -49.061 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798379 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.019 local terms energy: -154.248012 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -582.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438385 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.004 local terms energy: -158.298057 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -574.899938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010824 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -148.219606 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350686 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -153.688 Base-Backbone interact. energy: 1.707 local terms energy: -139.165345 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -548.576238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955012 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.043 local terms energy: -140.358734 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -508.627493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162032 (E_RNA) where: Base-Base interactions energy: -369.042 where: short stacking energy: -138.829 Base-Backbone interact. energy: 1.586 local terms energy: -142.706253 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.535 (S_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: 188 Temperature: 1.350000 Total energy: -502.895619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520305 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.365 local terms energy: -133.574689 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -603.664647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762867 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.124 local terms energy: -165.875946 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.170 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113380 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.652 local terms energy: -160.623285 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083905 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.000 local terms energy: -165.009332 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.738653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.892856 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.001 local terms energy: -159.236672 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -572.502454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769050 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.020 local terms energy: -143.558996 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -557.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105008 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.005 local terms energy: -151.389706 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -566.441817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720626 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.501 local terms energy: -141.198113 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -551.167145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254723 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.001 local terms energy: -142.320565 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -500.777838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.777838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.259948 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -142.018 Base-Backbone interact. energy: 2.522 local terms energy: -112.035650 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.897037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.897037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371765 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -138.972 Base-Backbone interact. energy: 5.242 local terms energy: -116.395512 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -611.391621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.545999 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.290 local terms energy: -165.460393 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.824517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085216 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.001 local terms energy: -161.560593 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.481836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715924 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.004 local terms energy: -157.184383 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.234 (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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -590.674091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121960 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -162.009137 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -570.167957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936427 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.291 local terms energy: -153.265004 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -564.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964823 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.212 local terms energy: -145.006543 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -47.019 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: 190 Temperature: 1.200000 Total energy: -541.320387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997649 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.001 local terms energy: -139.402009 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -543.024804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496621 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.611 local terms energy: -148.892894 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.026 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -510.442103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.442103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082104 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -135.811 Base-Backbone interact. energy: 4.068 local terms energy: -142.883234 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.390 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -505.279816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.279816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883213 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -144.033 Base-Backbone interact. energy: 1.150 local terms energy: -130.237724 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -40.586 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.654439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.654439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943875 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -171.160 Base-Backbone interact. energy: 0.497 local terms energy: -168.798367 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.198204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516536 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.006 local terms energy: -167.131897 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.213 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -593.415185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511122 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.240 local terms energy: -164.616765 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717775 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -162.525499 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971027 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.843359 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -566.557409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986951 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.122 local terms energy: -149.543576 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -552.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715996 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.004 local terms energy: -138.091815 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -561.281005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397793 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.000 local terms energy: -146.731718 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -508.690417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.274288 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -137.762 Base-Backbone interact. energy: 0.758 local terms energy: -129.643612 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.317 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -494.531292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419871 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -134.214 Base-Backbone interact. energy: 0.783 local terms energy: -124.465424 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.618 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.678774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.678774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791273 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.001 local terms energy: -162.256685 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.695 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: 192 Temperature: 0.950000 Total energy: -592.645998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767188 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.010 local terms energy: -161.592971 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.853399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055835 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -163.583982 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -52.870 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -580.204094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456703 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.001 local terms energy: -159.551839 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.048 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -571.584111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038051 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.007 local terms energy: -147.701589 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -571.833825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003614 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.004 local terms energy: -145.894184 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.658 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -566.506489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637748 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.001 local terms energy: -141.780219 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -542.444772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.444772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084746 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.042 local terms energy: -132.685149 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -510.134982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.150547 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -138.193 Base-Backbone interact. energy: 1.391 local terms energy: -131.972447 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -487.995828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.995828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.278552 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.781 local terms energy: -132.485254 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.497997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674159 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.004 local terms energy: -170.129548 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.490426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779774 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.000 local terms energy: -170.731073 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.289 (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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -589.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447097 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.161 local terms energy: -159.004159 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.363402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820545 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.123 local terms energy: -159.492252 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -568.878243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219932 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -147.465845 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -565.216281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553031 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -159.536 Base-Backbone interact. energy: 0.266 local terms energy: -153.578033 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.983 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -563.016936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321289 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.073765 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.808 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -548.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556946 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.001 local terms energy: -136.026743 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -46.222 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -485.065225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.065225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559642 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -130.303 Base-Backbone interact. energy: -0.572 local terms energy: -135.155764 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -487.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753075 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -132.969 Base-Backbone interact. energy: -1.800 local terms energy: -131.093241 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.355 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.234525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485639 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.470 local terms energy: -168.147372 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.907915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084932 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.000 local terms energy: -171.382473 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.973724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115361 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.000 local terms energy: -164.596076 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.639 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -584.459547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767566 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.495780 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -579.876966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955703 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.000 local terms energy: -159.166743 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.529 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -569.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287726 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -154.876793 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -573.102710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321466 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.001 local terms energy: -154.822685 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -47.465 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -563.591200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962357 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.123 local terms energy: -156.895006 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -517.834929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.834929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042748 (E_RNA) where: Base-Base interactions energy: -383.486 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.072 local terms energy: -135.484487 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -489.211759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.211759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657099 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.118 local terms energy: -128.070992 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.711779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051349 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.473506 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -51.445 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -599.564332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611222 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -167.794460 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.460579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850354 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -155.652046 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -52.611 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: 195 Temperature: 1.050000 Total energy: -592.589858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717985 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.041 local terms energy: -161.565852 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -570.868093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267297 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.002 local terms energy: -146.761127 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -566.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886363 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.913145 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -563.364713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569771 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.402 local terms energy: -147.147312 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -561.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.770839 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.004 local terms energy: -153.816258 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -498.201112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887171 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -138.186 Base-Backbone interact. energy: 3.631 local terms energy: -131.134955 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -494.779086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260672 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -138.381 Base-Backbone interact. energy: 1.927 local terms energy: -131.653787 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -41.412 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.067080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212579 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.000 local terms energy: -167.446369 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.408827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645747 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.000 local terms energy: -162.538433 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521416 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.005 local terms energy: -161.667182 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -587.372115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871327 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.289 local terms energy: -155.748714 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -571.138246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985992 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.244 local terms energy: -159.249955 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.247 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -575.783690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080114 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -154.540932 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -566.756006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188953 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.044 local terms energy: -136.471274 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.322 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -568.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081385 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -164.257 Base-Backbone interact. energy: 0.047 local terms energy: -143.453300 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.636 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: 196 Temperature: 1.300000 Total energy: -492.228322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770716 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -128.594 Base-Backbone interact. energy: 2.457 local terms energy: -127.963840 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -35.189 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -490.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835262 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.844 local terms energy: -130.218858 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -602.094420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126586 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.223153 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793995 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.001 local terms energy: -157.253793 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -593.567448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673898 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.936409 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -578.672922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839199 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -149.555918 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -573.966163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396661 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -162.468 Base-Backbone interact. energy: 0.732 local terms energy: -149.315374 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -571.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424542 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.300 local terms energy: -147.913851 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.655 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -571.583431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808175 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -145.268168 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -565.557109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750991 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.002 local terms energy: -152.050409 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.838 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -498.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525304 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -140.102 Base-Backbone interact. energy: -2.349 local terms energy: -118.552549 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.718750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.718750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398641 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -138.825 Base-Backbone interact. energy: -1.318 local terms energy: -123.628420 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.894497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942756 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.321303 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143264 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -164.515778 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.775 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -606.420543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736859 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.589 local terms energy: -165.614351 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -579.895803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198131 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.002 local terms energy: -160.492734 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.222750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030046 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.042 local terms energy: -150.098328 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -568.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550695 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.049 local terms energy: -149.547453 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.045 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540581 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.004 local terms energy: -149.938358 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.848 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -559.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641657 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.018 local terms energy: -141.361777 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -503.087153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.087153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362642 (E_RNA) where: Base-Base interactions energy: -382.163 where: short stacking energy: -137.139 Base-Backbone interact. energy: 2.258 local terms energy: -123.457229 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.691 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -486.740271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712240 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -129.941 Base-Backbone interact. energy: -1.293 local terms energy: -125.640737 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.603565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039782 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.005 local terms energy: -167.090412 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072859 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.000 local terms energy: -172.451287 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.155 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -590.942188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318641 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.120558 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.310 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -570.219927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.219927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502692 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.002 local terms energy: -149.289100 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -581.807874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091527 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.002 local terms energy: -159.182730 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.334 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -570.409382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850418 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.008 local terms energy: -159.455835 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267800 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.002 local terms energy: -150.161088 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -506.798624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.665731 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.779 local terms energy: -133.346739 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.161 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -545.454892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.699693 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.004 local terms energy: -145.915543 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.075 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -485.552435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.552435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.195850 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.085 local terms energy: -135.457768 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.169401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391557 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.000 local terms energy: -162.380536 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.904739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267870 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.239 local terms energy: -171.445592 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -575.720447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995658 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.002 local terms energy: -151.069602 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -583.122414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832439 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.004 local terms energy: -156.840596 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.451 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.321463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440256 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -159.633 Base-Backbone interact. energy: 0.275 local terms energy: -153.346169 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.877 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -571.055114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357394 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.012 local terms energy: -151.265026 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.284073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393416 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.002 local terms energy: -148.316070 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -518.669378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853899 (E_RNA) where: Base-Base interactions energy: -391.954 where: short stacking energy: -146.269 Base-Backbone interact. energy: 4.621 local terms energy: -132.520972 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -548.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843204 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.009 local terms energy: -148.217003 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -484.984552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.081443 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -132.270 Base-Backbone interact. energy: 4.231 local terms energy: -131.419480 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -595.606918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729553 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.043 local terms energy: -156.942032 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.523 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -596.255884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431397 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.002 local terms energy: -170.096585 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.207 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -578.547322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119940 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.575 local terms energy: -155.244597 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.988 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.643312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066068 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -163.648089 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -587.114313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243796 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.005 local terms energy: -158.115795 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -47.259 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: 201 Temperature: 1.150000 Total energy: -567.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907392 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.004 local terms energy: -142.015055 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -555.568721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947130 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.001 local terms energy: -147.382422 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -542.275748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932901 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.001 local terms energy: -141.641042 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -511.096873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.096873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902710 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.916 local terms energy: -116.283300 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.984508 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.592 local terms energy: -131.873305 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.359369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492734 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.004 local terms energy: -161.394031 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.515461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681895 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.001 local terms energy: -160.271520 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.083 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292991 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.041 local terms energy: -166.582471 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767478 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.000 local terms energy: -152.299933 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.844 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713133 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.000 local terms energy: -164.719129 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -574.481100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620633 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.002 local terms energy: -148.425157 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -50.972 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -554.293651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748291 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.009 local terms energy: -145.210493 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -558.720091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153471 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.000 local terms energy: -148.742754 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -510.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724056 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.427 local terms energy: -128.267446 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -37.979 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -480.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.784173 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -124.140 Base-Backbone interact. energy: 0.547 local terms energy: -122.183937 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.442882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516200 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.005 local terms energy: -172.011326 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.872875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.872875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021392 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.018 local terms energy: -162.928192 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -51.572 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.963304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075941 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.001 local terms energy: -155.469243 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -592.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047280 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.002 local terms energy: -169.224022 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.560316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229326 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.010 local terms energy: -150.863328 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -583.830105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222124 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.157 local terms energy: -160.849739 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -561.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477494 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.028 local terms energy: -144.875922 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -557.912975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165770 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.041 local terms energy: -149.515061 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -493.216833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.216833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.253491 (E_RNA) where: Base-Base interactions energy: -361.440 where: short stacking energy: -129.393 Base-Backbone interact. energy: 0.145 local terms energy: -134.958008 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -477.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780462 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.254 local terms energy: -124.580751 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -602.210388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349250 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.122 local terms energy: -170.574232 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -596.515764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769730 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.165 local terms energy: -157.837397 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.361223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479063 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.001 local terms energy: -166.551856 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -52.656 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794364 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.004 local terms energy: -160.090628 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -585.063823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306499 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.009 local terms energy: -155.351360 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -51.074 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -574.188959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.562974 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.009 local terms energy: -156.063947 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -570.654863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120506 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.001 local terms energy: -159.352198 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -555.623660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937435 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.001 local terms energy: -137.872694 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -47.339 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -493.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.437927 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.857 local terms energy: -116.925415 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -496.838121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.838121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327356 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.876 local terms energy: -127.170266 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.044 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.942072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.942072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248749 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.003 local terms energy: -170.414181 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -598.441391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554917 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.001 local terms energy: -159.340789 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.810532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023923 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.000 local terms energy: -154.677604 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118063 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.005 local terms energy: -154.074281 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -588.364541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778337 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.043 local terms energy: -154.404674 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.153600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489619 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.000 local terms energy: -156.434317 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.617258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.643973 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.006 local terms energy: -135.942891 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -502.008878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542043 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -134.500 Base-Backbone interact. energy: 0.011 local terms energy: -130.434734 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -38.918 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -551.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964827 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.124 local terms energy: -140.867257 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -493.549712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649563 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -134.865 Base-Backbone interact. energy: 0.402 local terms energy: -129.206346 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.351768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426421 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.002 local terms energy: -168.250591 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -599.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439527 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -157.628683 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -581.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687429 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -157.342 Base-Backbone interact. energy: 1.991 local terms energy: -155.907175 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -589.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441171 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.003 local terms energy: -157.332750 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -575.858844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.858844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132184 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.002 local terms energy: -155.667373 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.822839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284017 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.075 local terms energy: -157.984909 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -559.584622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817722 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.285 local terms energy: -146.484389 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -46.877 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -490.859305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.859305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.440598 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -136.508 Base-Backbone interact. energy: 1.345 local terms energy: -135.944707 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 3.581 (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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -561.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210388 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -139.625511 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -47.442 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -500.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989197 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -131.771 Base-Backbone interact. energy: 3.313 local terms energy: -138.778912 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -607.643592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930887 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.161 local terms energy: -167.810875 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.456566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732899 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.904316 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -589.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777997 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.001 local terms energy: -160.116904 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -589.319296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378740 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.043 local terms energy: -152.861203 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.753640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133606 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.008 local terms energy: -157.298204 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.166 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -578.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263796 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.412 local terms energy: -148.882295 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -566.776178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312914 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.002 local terms energy: -152.041550 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.905 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -555.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657635 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -144.252268 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -492.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675092 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -140.015 Base-Backbone interact. energy: 2.397 local terms energy: -121.533061 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -503.459358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.459358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921357 (E_RNA) where: Base-Base interactions energy: -374.059 where: short stacking energy: -138.827 Base-Backbone interact. energy: 1.051 local terms energy: -130.914199 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -38.515 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: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.880337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913918 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.034 local terms energy: -166.051892 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -597.339294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598316 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.000 local terms energy: -157.154344 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.519 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -591.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592546 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -163.223 Base-Backbone interact. energy: 0.416 local terms energy: -163.518270 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.472 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: 208 Temperature: 1.050000 Total energy: -591.764548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820257 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.041 local terms energy: -156.788129 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.729 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -580.365744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567804 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.003 local terms energy: -161.159269 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -574.550847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763677 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.002 local terms energy: -150.233230 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -559.487747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509591 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.042 local terms energy: -140.140434 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -547.142595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618600 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.007 local terms energy: -137.531588 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.843007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.843007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431311 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -125.187 Base-Backbone interact. energy: 0.545 local terms energy: -138.427759 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.495 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -504.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893297 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.225 local terms energy: -142.518846 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -39.751 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -603.891709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272100 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.000 local terms energy: -171.503704 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.932448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148726 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.807649 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.760 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -585.753069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007485 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.037209 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.296230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720505 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.002 local terms energy: -165.222630 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.933 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -586.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820508 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.008 local terms energy: -157.271383 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -46.815 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.444078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713372 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.003 local terms energy: -149.813924 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -570.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907013 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.001 local terms energy: -154.550069 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -546.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242953 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.016 local terms energy: -145.217756 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -490.333874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.333874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429508 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.202 local terms energy: -120.313583 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -490.749636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.749636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829995 (E_RNA) where: Base-Base interactions energy: -353.689 where: short stacking energy: -126.351 Base-Backbone interact. energy: 0.937 local terms energy: -139.077651 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -609.758572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924542 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.000 local terms energy: -171.829066 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -593.781589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091082 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -170.298343 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.159 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -586.106845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.364788 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -164.321 Base-Backbone interact. energy: 1.051 local terms energy: -158.379115 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.134899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408548 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.240 local terms energy: -162.483742 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310983 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.004 local terms energy: -162.782257 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.105 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.941865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270479 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.042 local terms energy: -148.060981 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -536.541950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.541950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024535 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.004 local terms energy: -136.992607 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -46.138 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -557.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893306 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.003 local terms energy: -130.512986 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -495.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437857 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -129.820 Base-Backbone interact. energy: -1.450 local terms energy: -132.890439 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.152 (S_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: 210 Temperature: 1.350000 Total energy: -485.392162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267169 (E_RNA) where: Base-Base interactions energy: -354.488 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.812 local terms energy: -131.966850 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -608.540586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808097 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -166.875243 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -598.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415216 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.003 local terms energy: -162.073553 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.403799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624233 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.575 local terms energy: -157.854515 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -585.930755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247010 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.083 local terms energy: -158.455197 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -575.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417828 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -145.105304 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.760 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -569.489103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.489103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637949 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.008 local terms energy: -151.510434 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -47.348 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -569.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656994 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.216 local terms energy: -156.700664 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -554.795363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206898 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.283 local terms energy: -158.918511 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -487.792041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444493 (E_RNA) where: Base-Base interactions energy: -354.408 where: short stacking energy: -135.554 Base-Backbone interact. energy: 0.095 local terms energy: -138.131521 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -485.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214016 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -131.218 Base-Backbone interact. energy: 2.988 local terms energy: -118.439682 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.814092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024802 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.000 local terms energy: -162.031748 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.110 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032103 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.001 local terms energy: -172.914859 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -580.796979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056437 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.292 local terms energy: -155.927577 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -596.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536010 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.044 local terms energy: -162.948911 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.365 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -580.687871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870395 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.122 local terms energy: -153.282758 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.940 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -566.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477605 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.122 local terms energy: -154.594708 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -550.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485905 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.005 local terms energy: -146.284204 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -556.413872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046088 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.002 local terms energy: -145.201017 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -492.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764021 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -135.857 Base-Backbone interact. energy: 6.055 local terms energy: -129.140054 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -481.263783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691809 (E_RNA) where: Base-Base interactions energy: -368.389 where: short stacking energy: -138.793 Base-Backbone interact. energy: 0.106 local terms energy: -113.409377 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -38.289 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -598.777286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529743 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -168.159617 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.554003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887489 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -165.557696 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -588.518291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.518291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777145 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.003 local terms energy: -157.595976 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -585.523925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790707 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.042 local terms energy: -149.554454 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -579.561674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894983 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.003 local terms energy: -157.342618 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -52.185 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.938312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193410 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.300 local terms energy: -148.470964 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.732012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828859 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -145.680208 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -541.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059784 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.007 local terms energy: -147.268504 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -473.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.867417 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -131.953 Base-Backbone interact. energy: 0.830 local terms energy: -117.497876 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -467.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.863875 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.094 local terms energy: -111.149222 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -598.595938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918313 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.002 local terms energy: -164.789751 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -604.117162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191918 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.004 local terms energy: -158.666782 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -588.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891356 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.000 local terms energy: -165.449867 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -579.980585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363770 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.003 local terms energy: -152.477964 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.577 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: 214 Temperature: 1.100000 Total energy: -581.178737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768613 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.536 local terms energy: -152.290677 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263446 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.000 local terms energy: -147.562637 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -549.432487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702735 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.003 local terms energy: -124.622016 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -2.361 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -567.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328421 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.001 local terms energy: -151.680845 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -466.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593250 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -130.783 Base-Backbone interact. energy: 0.830 local terms energy: -117.332230 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -469.676473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.676473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.346644 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.101 local terms energy: -127.976305 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -598.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618261 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.001 local terms energy: -151.743924 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -592.994745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.350538 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.046 local terms energy: -161.330951 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -597.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595635 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -172.271057 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.807 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.246502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503828 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.000 local terms energy: -156.142103 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.085 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.032677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188640 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.005 local terms energy: -150.649503 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -563.326994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516604 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -144.134812 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -546.222256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963288 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.001 local terms energy: -141.450234 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -551.631222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760755 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -155.862 Base-Backbone interact. energy: 0.764 local terms energy: -144.736224 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -467.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.041062 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.089 local terms energy: -116.509772 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -480.652745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.652745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202104 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -129.043 Base-Backbone interact. energy: 0.792 local terms energy: -123.525559 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.345070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626139 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -169.861357 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532950 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.018 local terms energy: -156.926296 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.604172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808740 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.848009 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.731 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.852509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229488 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.000 local terms energy: -150.982656 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -571.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050011 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.042 local terms energy: -151.107852 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -576.417469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992608 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -160.267 Base-Backbone interact. energy: 1.046 local terms energy: -161.068570 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.574 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158880 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.003 local terms energy: -146.967318 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -543.910949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031735 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.002 local terms energy: -140.405922 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.177 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -485.066612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290259 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -134.023 Base-Backbone interact. energy: 0.198 local terms energy: -123.842535 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -496.375568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.398032 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -123.408 Base-Backbone interact. energy: 0.963 local terms energy: -131.589688 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.098478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190901 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.004 local terms energy: -163.947283 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -596.442430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.641159 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -166.010672 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.635149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715740 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.357656 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -582.874250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142112 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.004 local terms energy: -161.262828 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.976 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: 217 Temperature: 1.100000 Total energy: -569.818063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788204 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.003 local terms energy: -158.917984 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -568.885489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185935 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.002 local terms energy: -160.062612 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.816 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -560.024654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415294 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.018 local terms energy: -148.905286 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.959 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -505.902289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.902289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.726945 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -134.409 Base-Backbone interact. energy: 0.030 local terms energy: -140.155992 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.583 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -537.620956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903685 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.029 local terms energy: -133.947702 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.522 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -490.108803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.108803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.040833 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.247 local terms energy: -131.283900 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.310 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.408243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484027 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.420223 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.392716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688539 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.628899 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -584.111165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606754 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -160.832626 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.212 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.757390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029309 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.244298 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.078 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.456223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.749775 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.041 local terms energy: -148.821001 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.096 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: 218 Temperature: 1.150000 Total energy: -564.892859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215133 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.006 local terms energy: -145.823494 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.588 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -561.927031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675003 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.071922 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -496.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705209 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -135.102 Base-Backbone interact. energy: -1.109 local terms energy: -124.525283 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -529.167097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371971 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.034 local terms energy: -133.754824 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -44.299 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -511.362378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.382877 (E_RNA) where: Base-Base interactions energy: -380.718 where: short stacking energy: -141.722 Base-Backbone interact. energy: 2.337 local terms energy: -135.001487 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.848 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -600.803005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939468 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.002 local terms energy: -162.203455 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.889893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221070 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.006 local terms energy: -167.829725 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.760 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -583.569710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106818 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.245080 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -571.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103514 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.003 local terms energy: -149.245719 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -571.607547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337645 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.174 local terms energy: -155.110019 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -573.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710015 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.043 local terms energy: -148.189511 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.741 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: 219 Temperature: 1.200000 Total energy: -564.301795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574254 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -157.489954 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -549.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883704 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.002 local terms energy: -152.084253 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -500.035413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379302 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -132.133 Base-Backbone interact. energy: 1.567 local terms energy: -139.509703 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -481.763882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948806 (E_RNA) where: Base-Base interactions energy: -354.134 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.438 local terms energy: -128.377241 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.737252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.737252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946380 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.006 local terms energy: -162.310375 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -592.870190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365851 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.413 local terms energy: -160.214907 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.254 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.828515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983469 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.004 local terms energy: -159.838889 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.257 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -572.323081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492271 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.042 local terms energy: -157.182441 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -575.046466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054821 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -152.296371 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.316520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568447 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.281 local terms energy: -148.964542 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.390509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711049 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.007 local terms energy: -147.139907 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -553.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536697 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.001 local terms energy: -139.995467 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -487.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.833377 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.112 local terms energy: -120.567447 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -37.165 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -488.453619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.176479 (E_RNA) where: Base-Base interactions energy: -375.025 where: short stacking energy: -141.516 Base-Backbone interact. energy: -1.204 local terms energy: -112.947519 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -613.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507228 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -173.742867 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.457854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648459 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -169.992661 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.290375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535891 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.011 local terms energy: -161.144179 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.370983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904366 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.589 local terms energy: -161.727564 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -591.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816778 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -168.182 Base-Backbone interact. energy: 1.198 local terms energy: -164.366761 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.168 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -579.588825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813062 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.243 local terms energy: -159.013478 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -556.911456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308642 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.414 local terms energy: -141.030042 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -549.415285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.754476 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.001 local terms energy: -138.847731 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -47.887 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -503.436163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.948827 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.478 local terms energy: -128.714437 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -501.149028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437585 (E_RNA) where: Base-Base interactions energy: -370.859 where: short stacking energy: -139.129 Base-Backbone interact. energy: 5.069 local terms energy: -136.647548 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. 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: -598.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829299 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.002 local terms energy: -163.258378 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -49.910 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.843502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995733 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.888468 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -585.291824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503722 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.002 local terms energy: -154.671878 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.364227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605485 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.001 local terms energy: -157.139736 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.054600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223517 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.017 local terms energy: -159.264882 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.466 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -580.348075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504472 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.213 local terms energy: -166.641261 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -555.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908061 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.146 local terms energy: -132.681172 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.989 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -554.632607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748342 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.007 local terms energy: -134.809728 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -503.752328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.752328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896645 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.819 local terms energy: -120.965740 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -488.603228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771231 (E_RNA) where: Base-Base interactions energy: -366.833 where: short stacking energy: -130.515 Base-Backbone interact. energy: 0.029 local terms energy: -122.966783 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -597.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500246 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.000 local terms energy: -166.333256 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276426 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.000 local terms energy: -161.190152 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -589.148061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540084 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -168.396373 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -576.683163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935141 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.249 local terms energy: -152.813940 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -559.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066017 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.000 local terms energy: -145.886906 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -569.082451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678954 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.251 local terms energy: -150.661244 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.053 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -560.341531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175569 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -146.150029 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.978084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831313 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.186 local terms energy: -126.823074 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.968 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -546.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913632 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.002 local terms energy: -139.425415 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -495.652309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.652309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949181 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.361 local terms energy: -130.635600 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.965818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442528 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.000 local terms energy: -160.496491 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -592.375919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501035 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.004 local terms energy: -162.246377 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.108 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -577.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699197 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -161.486 Base-Backbone interact. energy: 0.742 local terms energy: -152.225233 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.967 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: 224 Temperature: 1.050000 Total energy: -587.905388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427431 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -163.882195 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.936 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -575.948041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275799 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -156.215154 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -564.908181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334814 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.002 local terms energy: -138.993235 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -563.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398875 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.280 local terms energy: -150.619582 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -508.833117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027175 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.896 local terms energy: -129.331675 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -507.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911484 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -141.466 Base-Backbone interact. energy: 3.212 local terms energy: -127.924580 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -536.748270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336681 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.002 local terms energy: -136.846739 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -43.840 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -587.243720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388619 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.004 local terms energy: -160.742470 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -590.917722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012776 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.010 local terms energy: -161.282785 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927921 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.018 local terms energy: -157.177860 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.067 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110492 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.043 local terms energy: -154.347295 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -51.184 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: 225 Temperature: 1.100000 Total energy: -577.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777342 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.575 local terms energy: -154.774544 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -578.782662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316256 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.002 local terms energy: -159.617921 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329163 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.002 local terms energy: -151.169533 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.745 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -523.353813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811459 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.208 local terms energy: -134.340238 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -41.916 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -501.417302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364570 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -135.051 Base-Backbone interact. energy: 0.397 local terms energy: -140.826796 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -548.839359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143695 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.234 local terms energy: -145.604842 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.242477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400053 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.042 local terms energy: -169.730209 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.015 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -583.356947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757239 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.006 local terms energy: -154.443748 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -583.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011822 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.004 local terms energy: -153.344867 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.782 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.532384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643510 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.283 local terms energy: -158.888246 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.941874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072006 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.002 local terms energy: -159.617805 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.715 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: 226 Temperature: 1.150000 Total energy: -585.352022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470915 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.002 local terms energy: -160.467601 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -523.854477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760050 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -149.715 Base-Backbone interact. energy: 0.278 local terms energy: -138.754135 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -561.265766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575048 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.001 local terms energy: -148.483094 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -552.184319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358095 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.301 local terms energy: -153.262339 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -48.868 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -512.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.267710 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -140.541 Base-Backbone interact. energy: 0.524 local terms energy: -134.801065 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -596.264794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409478 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -160.861906 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.520787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821509 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.003 local terms energy: -152.125214 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -581.202353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343949 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.005 local terms energy: -155.456683 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -573.742358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100247 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.015 local terms energy: -154.917273 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -585.388196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588302 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -145.620700 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -569.094440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480175 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -150.095513 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.270 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -522.499874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.086695 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -141.368 Base-Backbone interact. energy: 2.375 local terms energy: -130.677647 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -553.428985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851976 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.001 local terms energy: -147.344915 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -559.064614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366605 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.010 local terms energy: -144.843175 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -481.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585418 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -126.333 Base-Backbone interact. energy: 6.274 local terms energy: -120.705489 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415360 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.003 local terms energy: -167.205380 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.766 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: 228 Temperature: 0.950000 Total energy: -585.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931038 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.228 local terms energy: -165.531589 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -584.162150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.344601 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.005 local terms energy: -161.108440 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -579.021377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442802 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.003 local terms energy: -149.945030 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -573.802170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853907 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.006 local terms energy: -153.906237 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.433308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802802 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -149.397825 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -566.109804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449802 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.002 local terms energy: -154.538797 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -512.132518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718432 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -133.120 Base-Backbone interact. energy: 3.753 local terms energy: -138.928522 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -552.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970010 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.002 local terms energy: -136.652040 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -482.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.256067 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.488 local terms energy: -116.738516 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.498 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988951 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.239 local terms energy: -166.199306 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.558 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -591.543520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753358 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -154.117063 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.503 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: 229 Temperature: 1.000000 Total energy: -586.675644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832996 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.000 local terms energy: -159.666148 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.239 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.531474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923142 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.053 local terms energy: -165.353461 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -574.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374772 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.611307 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -568.058481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133053 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.005 local terms energy: -141.262564 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -564.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227684 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -163.356 Base-Backbone interact. energy: 1.237 local terms energy: -146.494844 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -564.686390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868968 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.923544 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -493.940181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.532920 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.530 local terms energy: -122.001834 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -483.524002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.877703 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -124.967 Base-Backbone interact. energy: 2.718 local terms energy: -130.382233 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -35.617 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -598.177814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462495 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.041 local terms energy: -164.155629 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230241 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.126 local terms energy: -156.944390 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.760 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: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714375 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -166.026 Base-Backbone interact. energy: 0.756 local terms energy: -162.080156 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -580.714252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955578 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.002 local terms energy: -154.794973 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.164537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382566 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -160.613 Base-Backbone interact. energy: 0.052 local terms energy: -156.896762 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.447 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -568.352956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505142 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.045 local terms energy: -157.787038 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -50.359 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -556.075562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361472 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.001 local terms energy: -142.799306 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -551.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609142 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.416 local terms energy: -142.076999 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -498.240835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.240835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223418 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -140.988 Base-Backbone interact. energy: 0.515 local terms energy: -123.773595 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -494.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035749 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -128.673 Base-Backbone interact. energy: 4.232 local terms energy: -136.724747 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -37.957 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -596.886383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152976 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.042 local terms energy: -158.086568 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -48.267 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: 231 Temperature: 0.950000 Total energy: -603.166727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387961 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.000 local terms energy: -166.653607 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -594.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155967 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.002 local terms energy: -166.745036 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -586.207197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308236 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.011 local terms energy: -157.298266 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.805 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -576.459274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556597 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.123 local terms energy: -158.304377 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -569.118661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438226 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.042 local terms energy: -150.072951 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.282 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -558.875555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088476 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.203 local terms energy: -145.046678 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -46.193 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: 231 Temperature: 1.250000 Total energy: -567.030271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168762 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.001 local terms energy: -147.160976 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.343 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -484.736422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.736422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856703 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -135.927 Base-Backbone interact. energy: -1.255 local terms energy: -120.314494 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -494.609265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484482 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -124.861 Base-Backbone interact. energy: 2.290 local terms energy: -130.550004 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.798 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -599.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108597 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.478417 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.016 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: 232 Temperature: 0.950000 Total energy: -598.666429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104137 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.002 local terms energy: -170.214400 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.677255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969139 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.197 local terms energy: -161.536473 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -579.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373446 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.167 local terms energy: -153.260270 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.190878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523162 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.005 local terms energy: -156.849123 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.034 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -585.820426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008532 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.001 local terms energy: -154.406903 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -564.702189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946821 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.004 local terms energy: -139.984602 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -548.280538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.696453 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.312 local terms energy: -140.474885 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -46.271 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -498.794753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.794753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227175 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.189 local terms energy: -139.512077 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -37.822 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -480.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350284 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -130.741 Base-Backbone interact. energy: -1.399 local terms energy: -117.436431 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -609.620949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.620949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782992 (E_RNA) where: Base-Base interactions energy: -445.437 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.002 local terms energy: -164.343653 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486341 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.638867 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.595780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954969 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.026 local terms energy: -163.827001 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.411 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -580.029321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534509 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.238 local terms energy: -151.609082 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.521 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -568.563823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867386 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.002 local terms energy: -156.249311 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.767 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.832515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135519 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -149.248816 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -561.045641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380571 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.001 local terms energy: -146.293906 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -550.921594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556147 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.007 local terms energy: -146.386590 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -488.873271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590582 (E_RNA) where: Base-Base interactions energy: -356.172 where: short stacking energy: -129.347 Base-Backbone interact. energy: -1.165 local terms energy: -135.253578 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.978 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -468.511115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.006631 (E_RNA) where: Base-Base interactions energy: -340.239 where: short stacking energy: -124.455 Base-Backbone interact. energy: -1.464 local terms energy: -131.303373 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 4.496 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.266829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527771 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.000 local terms energy: -167.217640 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572414 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.032 local terms energy: -157.468637 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.172 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -580.459891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589141 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.350510 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.644 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -584.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001078 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.003 local terms energy: -166.539750 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -574.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092575 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.002 local terms energy: -151.855399 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.951 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -576.642894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841344 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -153.750820 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -561.162824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.427330 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.288 local terms energy: -142.335975 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -556.537610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988838 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.001 local terms energy: -142.870802 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.416 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -482.487590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.944451 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -125.201 Base-Backbone interact. energy: 1.886 local terms energy: -128.624951 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.619665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.779043 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -125.542 Base-Backbone interact. energy: 0.726 local terms energy: -124.233657 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -596.639702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959210 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.165 local terms energy: -159.098181 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -601.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009465 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.043 local terms energy: -169.858572 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -51.264 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -583.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738841 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.239 local terms energy: -160.492974 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -576.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857959 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.002 local terms energy: -147.982998 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.428361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698648 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.000 local terms energy: -159.189733 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -565.405807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839986 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.004 local terms energy: -147.554254 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -559.069459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154200 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.001 local terms energy: -149.871878 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -565.049519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180524 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.478140 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.737 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -485.281013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.150518 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -133.393 Base-Backbone interact. energy: -1.239 local terms energy: -131.970210 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.870 (S_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: 235 Temperature: 1.350000 Total energy: -487.545401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.095261 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.218 local terms energy: -126.438346 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.747481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013976 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.124 local terms energy: -168.153626 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561869 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.862055 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.259 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -590.561801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667729 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -159.654286 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.360672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051788 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.725581 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.586 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -570.870219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980077 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.003 local terms energy: -144.938902 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.454590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601138 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.002 local terms energy: -154.515198 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -558.681838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986716 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.044 local terms energy: -141.893629 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -562.447443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757141 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.003 local terms energy: -142.107057 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -490.758843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.133006 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.467 local terms energy: -122.906220 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -459.566097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.566097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.215600 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -126.867 Base-Backbone interact. energy: 0.407 local terms energy: -126.542082 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 2.650 (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: 237 Temperature: 0.900000 Total energy: -602.461007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616346 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.025 local terms energy: -163.514190 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.227387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723286 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.009 local terms energy: -161.721527 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.381 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -596.577644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677587 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.066960 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.187 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.549831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792454 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.001 local terms energy: -151.317350 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.661 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -571.049448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148493 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.283 local terms energy: -148.936976 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.377 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -573.545477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260868 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.002 local terms energy: -158.313041 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -562.342873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353109 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -156.164 Base-Backbone interact. energy: 1.499 local terms energy: -160.065983 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -559.871156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204903 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.006 local terms energy: -140.356507 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -52.975 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -487.108399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.099929 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.987 local terms energy: -130.806040 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -465.285568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.217377 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.270 local terms energy: -117.453274 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 3.932 (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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.884074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057405 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.000 local terms energy: -169.080769 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714702 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.001334 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.873112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060654 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -165.139664 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.140399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428126 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.001 local terms energy: -152.518524 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -578.522519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827690 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.004 local terms energy: -152.338919 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -576.330763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860794 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.011806 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -576.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968090 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.000 local terms energy: -156.553880 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.024 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -551.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779580 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.002 local terms energy: -146.292529 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.808 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -508.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173726 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -133.623 Base-Backbone interact. energy: 0.279 local terms energy: -135.412905 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -447.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.391732 (E_RNA) where: Base-Base interactions energy: -343.831 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.231 local terms energy: -109.330266 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.194324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288705 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.017 local terms energy: -172.201859 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -52.079 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.715815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896299 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.001 local terms energy: -165.270449 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.115 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056712 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.042 local terms energy: -168.170746 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.464 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.280781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519158 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.255972 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -572.567505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818736 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.478 local terms energy: -156.612981 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.391633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735659 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.004 local terms energy: -156.029395 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.904089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274890 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.004 local terms energy: -149.931886 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.916 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -569.105902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323084 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -159.930 Base-Backbone interact. energy: 1.141 local terms energy: -148.279306 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -489.000851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301855 (E_RNA) where: Base-Base interactions energy: -371.576 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.538 local terms energy: -118.188130 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -453.704795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.704795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089769 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -128.693 Base-Backbone interact. energy: -1.973 local terms energy: -119.602649 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.617407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069753 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.011 local terms energy: -167.212148 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -595.842083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049523 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.547827 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -585.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449418 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.003 local terms energy: -161.802876 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -48.176 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.354499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011515 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.003 local terms energy: -148.733261 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.337821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673800 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.122 local terms energy: -149.353621 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -576.964048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015367 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.043 local terms energy: -147.025446 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374162 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.007 local terms energy: -149.866800 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -548.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107181 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.001 local terms energy: -141.603676 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -509.495908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.495908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116651 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -139.567 Base-Backbone interact. energy: 2.255 local terms energy: -134.746894 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -493.567808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.142923 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.759 local terms energy: -130.159600 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.958465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078628 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.004 local terms energy: -173.324696 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.258220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752941 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.011 local terms energy: -161.596725 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.798513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027436 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.222914 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.078283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224292 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.000 local terms energy: -156.662061 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.614704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017640 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.007 local terms energy: -154.660629 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952462 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -149.626133 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.635 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -577.841247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089061 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.310191 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.876 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: 241 Temperature: 1.250000 Total energy: -558.943314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217016 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.001 local terms energy: -149.808824 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -501.129143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.002956 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.589 local terms energy: -126.672935 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -486.234576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624861 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -127.741 Base-Backbone interact. energy: -1.359 local terms energy: -135.109518 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -600.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946427 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.002 local terms energy: -165.248671 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -51.584 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636062 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.007 local terms energy: -160.474109 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.997 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -591.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337193 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.592 local terms energy: -167.565163 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.758077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705667 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -169.049505 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -576.928634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712819 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.044 local terms energy: -156.258601 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -566.964156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094216 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.096 local terms energy: -157.506536 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -553.782431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.782431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995040 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.156 local terms energy: -137.801334 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.021 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: 242 Temperature: 1.250000 Total energy: -557.383034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082448 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.003 local terms energy: -144.272174 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -48.165 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -501.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307628 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -137.618 Base-Backbone interact. energy: 2.672 local terms energy: -134.722295 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 3.680 (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: 242 Temperature: 1.350000 Total energy: -502.849399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292942 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -138.827 Base-Backbone interact. energy: 3.701 local terms energy: -135.804749 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.165531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417452 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.003 local terms energy: -165.628854 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248080 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.239 local terms energy: -161.338999 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.201 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.705088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296409 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.000 local terms energy: -156.513359 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.383 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -596.435588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614810 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.258771 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.429 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -575.180505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688227 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.123 local terms energy: -150.396981 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -560.117879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499703 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -130.776760 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -46.681 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -560.308859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517286 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.003 local terms energy: -146.608693 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.854507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064188 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -138.939 Base-Backbone interact. energy: 0.553 local terms energy: -136.717488 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -36.340 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -552.894980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404642 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.006 local terms energy: -125.602334 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -49.681 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -483.413625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.413625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.518536 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -131.328 Base-Backbone interact. energy: 2.159 local terms energy: -123.208728 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.001 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.930047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011536 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.041 local terms energy: -161.487874 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.365 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: 244 Temperature: 0.950000 Total energy: -601.096961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420811 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -159.842591 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.590248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696299 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.000 local terms energy: -159.918066 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -585.535710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017121 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.225434 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -569.548977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930535 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.001 local terms energy: -141.772864 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.872 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -572.343894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722463 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.042 local terms energy: -146.783451 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.967934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439733 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.217 local terms energy: -148.362368 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -501.800569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331973 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.705 local terms energy: -131.837043 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.341 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -567.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.769132 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.001 local terms energy: -151.056405 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -470.114321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.114321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062297 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -128.559 Base-Backbone interact. energy: 0.345 local terms energy: -112.498995 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.356404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529646 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.001 local terms energy: -166.883056 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -596.699860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797601 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.918782 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597399 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.552780 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.113 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853075 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.011 local terms energy: -154.955472 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.426 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.040615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136426 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.000 local terms energy: -157.830115 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806423 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.008 local terms energy: -150.026671 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.192 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -556.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009802 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.000 local terms energy: -141.393886 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -552.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126361 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.015 local terms energy: -148.149026 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -497.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711081 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -141.408 Base-Backbone interact. energy: 3.240 local terms energy: -134.758987 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -496.542618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.542618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842531 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.902 local terms energy: -123.230433 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328078 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.242 local terms energy: -157.196289 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -607.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976051 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.000 local terms energy: -172.159271 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -51.312 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.770217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836310 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.591 local terms energy: -163.037557 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -51.114 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -574.279491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403681 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -143.827493 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -576.095223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250255 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.149123 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.983 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -583.044540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401731 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -160.060 Base-Backbone interact. energy: 1.021 local terms energy: -163.891417 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -565.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858664 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.015 local terms energy: -147.373600 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -551.869014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468268 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.158390 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.985 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -500.716353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.728246 (E_RNA) where: Base-Base interactions energy: -368.881 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.039 local terms energy: -133.807633 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -493.143365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.687341 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -141.429 Base-Backbone interact. energy: 0.330 local terms energy: -117.544642 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.927731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.927731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071174 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.000 local terms energy: -171.218536 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -600.128779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424145 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.001 local terms energy: -170.357361 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.474 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: 247 Temperature: 1.000000 Total energy: -590.743065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902441 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.006 local terms energy: -157.104625 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.811 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -590.537662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733983 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -156.709155 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.677 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -568.675729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053758 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.291 local terms energy: -140.005177 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -576.970421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298414 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.046 local terms energy: -162.988836 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.532 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: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -564.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255712 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.041 local terms energy: -152.347586 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -561.597367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002658 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.003 local terms energy: -149.090294 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -510.544710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.842463 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -137.279 Base-Backbone interact. energy: -1.921 local terms energy: -139.333808 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -487.456591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.456591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953186 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -128.198 Base-Backbone interact. energy: -1.325 local terms energy: -131.617942 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.433113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659195 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.005 local terms energy: -170.218379 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.961112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063723 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.007 local terms energy: -169.202418 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.463 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: 248 Temperature: 1.000000 Total energy: -588.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343831 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -165.256 Base-Backbone interact. energy: 0.134 local terms energy: -154.190315 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -581.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311622 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.009 local terms energy: -153.570659 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.420 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -577.635852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047203 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.575 local terms energy: -145.270106 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.478695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585471 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -150.117204 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -552.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.453227 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.005 local terms energy: -139.031042 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -552.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223825 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.000 local terms energy: -142.113044 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -499.203303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.203303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.676687 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -131.307 Base-Backbone interact. energy: 0.261 local terms energy: -134.338282 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -40.287 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -497.439126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454027 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -132.157 Base-Backbone interact. energy: -1.500 local terms energy: -122.624824 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -603.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289557 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.289945 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.130 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804989 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.729845 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.861909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001251 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -168.252397 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.828495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970323 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.464934 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.311 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -575.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543520 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.000 local terms energy: -155.162029 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.021 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643639 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -155.855589 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -543.623841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073531 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.283 local terms energy: -141.617379 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -552.717857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343906 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.211 local terms energy: -156.172295 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -496.851096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.851096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.535674 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.352 local terms energy: -128.872288 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -496.008732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379392 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -132.571 Base-Backbone interact. energy: 3.312 local terms energy: -121.839368 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -37.682 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -600.521891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604736 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.167 local terms energy: -159.086229 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.543703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759715 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.000 local terms energy: -162.578312 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.355994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470130 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.003 local terms energy: -155.314300 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.603 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.986272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034221 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.415 local terms energy: -158.074063 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -579.244345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474983 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.003 local terms energy: -150.694285 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.420 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.457132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.457132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830503 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.027 local terms energy: -151.784804 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -47.740 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: 250 Temperature: 1.200000 Total energy: -556.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663271 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.007 local terms energy: -142.331293 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -47.954 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -551.875282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494648 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -138.163068 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -493.261968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804091 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -135.203 Base-Backbone interact. energy: -1.335 local terms energy: -128.585402 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -37.784 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -499.413291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690390 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.396 local terms energy: -128.536397 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.328014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541347 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.008651 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -596.004370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309641 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.006 local terms energy: -160.648213 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -52.476 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -606.696131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727830 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.047 local terms energy: -166.199401 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -585.502273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534809 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.121154 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -574.838099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213655 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.074 local terms energy: -152.719796 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -46.552 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -572.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295526 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.001 local terms energy: -150.449114 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -547.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485319 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.017 local terms energy: -145.153964 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -49.501 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -555.954912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204025 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.252 local terms energy: -145.288733 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -519.486318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.486318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985336 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.709 local terms energy: -138.965709 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -40.984 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -486.573654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.418383 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.054 local terms energy: -117.108319 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -601.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781026 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.647032 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.106409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457656 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -169.934271 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -594.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581964 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -164.662072 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -589.335106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532412 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -157.692130 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.485671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753209 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -153.066627 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.109 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -564.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460025 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.361 local terms energy: -152.153491 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.702 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -571.581699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646329 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.001 local terms energy: -150.706525 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -568.092059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164543 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.010 local terms energy: -147.574307 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -501.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940228 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -132.450 Base-Backbone interact. energy: 2.375 local terms energy: -130.057867 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.389 (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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -480.286508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.286508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670212 (E_RNA) where: Base-Base interactions energy: -359.514 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.210 local terms energy: -120.945631 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -36.178 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.063437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277780 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.291 local terms energy: -172.887227 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.879735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087063 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.848641 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.962 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.973108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158117 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.290 local terms energy: -158.822382 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -584.726270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142659 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.000 local terms energy: -163.872122 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.405 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -569.546241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709178 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.123 local terms energy: -142.965822 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.714 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224254 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -154.970944 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.305 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -571.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558902 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.006 local terms energy: -164.039795 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -554.359195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734728 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.009 local terms energy: -147.502223 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -505.972091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.972091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179058 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.408 local terms energy: -126.004077 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -36.847 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: 253 Temperature: 1.350000 Total energy: -488.286644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897618 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -130.396 Base-Backbone interact. energy: 2.942 local terms energy: -124.921163 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.968 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208776 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.005 local terms energy: -176.717470 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.688 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.175560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863248 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.000 local terms energy: -168.266725 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -598.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.165176 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.000 local terms energy: -168.658930 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -566.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430892 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -149.687216 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -578.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602795 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.002 local terms energy: -149.763401 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.873 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -563.231711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297917 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.002 local terms energy: -139.057559 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -562.320806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841166 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.584 local terms energy: -148.096189 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -551.543165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936527 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.133 local terms energy: -131.112161 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.864 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -498.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911110 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -127.903 Base-Backbone interact. energy: 0.893 local terms energy: -138.752521 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -493.830824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.830824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128049 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -130.523 Base-Backbone interact. energy: 0.344 local terms energy: -128.409163 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.965 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -601.663054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761325 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.128 local terms energy: -162.034865 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.893 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.534204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774795 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.002 local terms energy: -168.074930 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -602.129792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480296 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.000 local terms energy: -167.787133 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267034 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.174 local terms energy: -150.515035 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -567.696134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932953 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.042 local terms energy: -147.616130 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -559.203612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362227 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.011 local terms energy: -145.464921 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.050553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379236 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.004 local terms energy: -155.934455 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.248 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: 255 Temperature: 1.250000 Total energy: -513.441879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.441879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576532 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.910 local terms energy: -126.036450 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -538.560355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845327 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.014 local terms energy: -132.219383 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -500.441369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.441369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.346116 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -141.457 Base-Backbone interact. energy: -2.074 local terms energy: -123.076678 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -608.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070150 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.000 local terms energy: -176.011475 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -53.061 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: 256 Temperature: 0.950000 Total energy: -595.893884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237763 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.239 local terms energy: -169.172182 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -594.440691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627130 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.001 local terms energy: -147.398026 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -583.922785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207206 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.599 local terms energy: -157.488338 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107526 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.183 local terms energy: -151.511678 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.719 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867719 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.000 local terms energy: -148.885647 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -566.932871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.932871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224762 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.124 local terms energy: -152.868232 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -505.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443659 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.276 local terms energy: -132.562746 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -545.079554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.079554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444202 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.006 local terms energy: -136.076664 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -505.338004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062276 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.143 local terms energy: -134.822634 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -612.641636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820166 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.002 local terms energy: -171.899101 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -593.475686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627445 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.003 local terms energy: -158.366274 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -589.515609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083279 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.743055 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -587.708377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844097 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.069327 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.505 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.580152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830677 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.003 local terms energy: -156.512379 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -572.353672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690196 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.005 local terms energy: -145.772657 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -554.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066292 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.167 local terms energy: -144.615145 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -537.680813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612712 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.036 local terms energy: -138.683714 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -515.055692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271385 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.413 local terms energy: -135.071040 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.216 (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: 257 Temperature: 1.350000 Total energy: -501.213947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.213947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727612 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.748 local terms energy: -135.782307 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.455 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -608.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.239524 (E_RNA) where: Base-Base interactions energy: -447.722 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.005 local terms energy: -160.512460 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -594.621256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888121 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.041 local terms energy: -149.166827 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.335 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -586.579284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908898 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.002 local terms energy: -160.540051 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -585.744485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818581 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.048 local terms energy: -158.637202 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.828 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: 258 Temperature: 1.100000 Total energy: -588.429880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736976 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.085 local terms energy: -167.420970 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -49.677 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.598090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093602 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.002 local terms energy: -150.964764 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -561.133322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555539 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.003 local terms energy: -140.598150 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -552.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567551 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.043 local terms energy: -141.633392 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -48.937 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.061250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.061250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981056 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.018 local terms energy: -129.575364 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -481.829967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.829967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222723 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -133.992 Base-Backbone interact. energy: 0.691 local terms energy: -124.631552 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.393 (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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.688866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863435 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.004 local terms energy: -166.370107 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -595.132550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734358 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.003 local terms energy: -160.763166 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.344 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.801027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337333 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.001 local terms energy: -163.743508 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -584.325589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460464 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.003 local terms energy: -156.263965 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -591.368358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477702 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.000 local terms energy: -158.913626 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -568.604373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045722 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.280 local terms energy: -159.304148 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.349343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216313 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.001 local terms energy: -147.873230 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -557.741059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894356 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -149.128943 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -498.787043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783527 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -132.613 Base-Backbone interact. energy: 0.126 local terms energy: -135.349008 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -38.583 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -510.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044614 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -139.181 Base-Backbone interact. energy: 0.094 local terms energy: -142.250761 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.830 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.573135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753493 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.000 local terms energy: -164.401627 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.073 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -595.999917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347188 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.005 local terms energy: -161.538536 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.894861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080520 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.013 local terms energy: -160.232987 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -587.664548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755062 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.577 local terms energy: -151.045566 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -581.585387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852544 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.069143 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -556.969377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516494 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.002 local terms energy: -147.218438 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -564.560454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.560454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991078 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.042 local terms energy: -143.358332 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.054 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -542.190600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423863 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.412 local terms energy: -143.836097 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -504.868668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310815 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.175 local terms energy: -129.066721 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -484.378474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.378474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584914 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -134.475 Base-Backbone interact. energy: 3.765 local terms energy: -131.366350 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -599.422365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931770 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.001 local terms energy: -161.983536 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.332 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.905841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063618 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.000 local terms energy: -158.452310 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -49.070 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -587.504928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769177 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.002 local terms energy: -155.217208 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.978 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.756862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.103917 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.386 local terms energy: -158.443690 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -573.839440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035407 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.030 local terms energy: -141.738120 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -569.671053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025924 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.001 local terms energy: -152.013777 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.218 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -557.521464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741128 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.006 local terms energy: -150.865370 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -505.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270251 (E_RNA) where: Base-Base interactions energy: -375.442 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.806 local terms energy: -130.021649 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.611 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -543.414018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541047 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -138.986856 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -483.794958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035213 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -132.686 Base-Backbone interact. energy: 2.409 local terms energy: -115.538824 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.499076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732017 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.011 local terms energy: -166.052423 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880075 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.007 local terms energy: -160.379141 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.222 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -582.035157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166058 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.010 local terms energy: -160.312820 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.364 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: 262 Temperature: 1.050000 Total energy: -590.819129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861397 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.009 local terms energy: -157.377760 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.042 (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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.833339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199093 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.001 local terms energy: -153.985356 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.866 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -558.608817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441426 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.289 local terms energy: -147.296880 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -568.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883992 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.747 local terms energy: -145.995399 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.165 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: 262 Temperature: 1.250000 Total energy: -498.845328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.845328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599001 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.574 local terms energy: -127.853475 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.403 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -524.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.466443 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.085 local terms energy: -134.558647 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -498.550015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683638 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -140.126 Base-Backbone interact. energy: 7.132 local terms energy: -131.439817 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.687840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.758766 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.739 local terms energy: -167.962469 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -598.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892367 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.001 local terms energy: -155.146386 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.199 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -588.770502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886764 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.002 local terms energy: -155.821891 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -582.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750686 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.043 local terms energy: -157.460724 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.896 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -573.524434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992289 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.000 local terms energy: -149.304545 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -572.642534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705744 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.288 local terms energy: -149.361715 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -560.889203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975415 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.042 local terms energy: -153.036840 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -554.217075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.217075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662845 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.009 local terms energy: -142.956391 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -498.905398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.483096 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.588 local terms energy: -121.680369 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -483.791399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251483 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -135.304 Base-Backbone interact. energy: 2.753 local terms energy: -126.020271 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.505 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.384455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495765 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.228853 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.608 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -608.026236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283680 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.003 local terms energy: -172.634645 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.428 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: 264 Temperature: 1.000000 Total energy: -592.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078127 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.004 local terms energy: -162.181814 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.834 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -580.395089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532718 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.091 local terms energy: -159.125068 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.872 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.317116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854324 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.212 local terms energy: -155.826860 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.072 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.150576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400853 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -157.923 Base-Backbone interact. energy: 0.022 local terms energy: -149.907164 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -565.261325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690519 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.281 local terms energy: -146.951875 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -563.607791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075003 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.809415 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -513.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.356195 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.411 local terms energy: -123.951551 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -496.569627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.569627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573433 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.747 local terms energy: -146.763203 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -39.412 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866048 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -163.989682 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -590.327476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575279 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -163.161479 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.795 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -593.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394042 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.165 local terms energy: -160.464823 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.076 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917473 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.003 local terms energy: -156.147262 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.249113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416982 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.381 local terms energy: -151.507178 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.161886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486218 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.006 local terms energy: -159.430975 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.601 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -556.721098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025490 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.000 local terms energy: -144.539086 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -48.421 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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -561.899119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573064 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.043 local terms energy: -142.790864 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.982 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.414488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.414488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.707269 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -139.919 Base-Backbone interact. energy: 0.319 local terms energy: -124.735621 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -488.594381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.325710 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -143.204 Base-Backbone interact. energy: 3.504 local terms energy: -127.939866 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.824196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014089 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.002 local terms energy: -160.712114 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -593.174616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451133 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.163427 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854662 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.000 local terms energy: -147.966864 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.426687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179529 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.001 local terms energy: -166.568315 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -571.517029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738708 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -158.759 Base-Backbone interact. energy: 0.114 local terms energy: -144.872349 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.696 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.961118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036197 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.055927 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -567.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925929 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.238 local terms energy: -151.260305 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -555.134771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973466 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.022 local terms energy: -148.538185 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -512.598760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.541147 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -137.187 Base-Backbone interact. energy: 3.411 local terms energy: -135.071202 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -37.497 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -489.612339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867046 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -131.849 Base-Backbone interact. energy: 0.659 local terms energy: -134.508025 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.437194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583963 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.002 local terms energy: -164.714836 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -593.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084655 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.044 local terms energy: -168.625558 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -595.699270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017587 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.003 local terms energy: -161.577571 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -580.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487281 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -152.994494 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -579.470880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583433 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.001 local terms energy: -150.582693 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327363 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.073690 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -50.318 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -569.072190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292038 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -141.482830 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -48.362 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -558.356363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.356363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002604 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.001 local terms energy: -150.635360 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.109 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -500.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496514 (E_RNA) where: Base-Base interactions energy: -376.626 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.489 local terms energy: -125.381741 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -481.951403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025447 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.766 local terms energy: -120.069104 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.682542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779622 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.002 local terms energy: -163.969612 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.624498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787836 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.004 local terms energy: -159.389988 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -580.265121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770090 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.021 local terms energy: -155.378633 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -579.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751905 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.004 local terms energy: -150.737958 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -51.021 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: 268 Temperature: 1.100000 Total energy: -574.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772080 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.156 local terms energy: -153.697288 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.032226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174721 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.001 local terms energy: -165.070503 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -51.097 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -577.423947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780150 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.015 local terms energy: -159.737590 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -558.118134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903884 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.006 local terms energy: -147.453567 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.610 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -506.438533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585630 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -139.123 Base-Backbone interact. energy: -1.541 local terms energy: -123.819464 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -494.032585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.032585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458284 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.544 local terms energy: -129.684503 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703484 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.239 local terms energy: -163.457604 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.992 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -589.051403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144168 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.000 local terms energy: -162.859469 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -584.400366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.400366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783968 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -152.748981 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -578.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276481 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.339722 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -587.140348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332555 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.003 local terms energy: -163.827877 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.215 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -570.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538068 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.052 local terms energy: -151.488743 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032570 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.061040 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -559.932107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094055 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.003 local terms energy: -145.715513 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.675 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: 269 Temperature: 1.300000 Total energy: -509.786727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.489323 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.033 local terms energy: -130.237101 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.113 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -472.971257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.971257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983024 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -133.293 Base-Backbone interact. energy: 1.359 local terms energy: -119.392320 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -593.964936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134152 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.000 local terms energy: -159.175556 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -592.439169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463210 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.005 local terms energy: -165.553964 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.180243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476523 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.006 local terms energy: -161.169058 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.267 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.564101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772208 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.167 local terms energy: -158.002378 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.069317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485243 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -157.088704 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -559.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539738 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.001 local terms energy: -141.121388 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.187 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -567.548910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676467 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.007 local terms energy: -147.424539 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -49.954 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -555.648167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757902 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.000 local terms energy: -147.542006 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -489.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417408 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -134.165 Base-Backbone interact. energy: -1.582 local terms energy: -120.495048 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -483.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085398 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -136.304 Base-Backbone interact. energy: -1.189 local terms energy: -119.200452 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -596.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235103 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.004 local terms energy: -165.311225 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -589.070651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184011 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.004 local terms energy: -150.047757 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -583.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158376 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.006 local terms energy: -158.234356 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -589.453060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635973 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.001 local terms energy: -154.336643 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.806385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.960316 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.004 local terms energy: -162.363641 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -547.675039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034489 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.004 local terms energy: -139.223683 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -44.610 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -565.408246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.662194 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.002 local terms energy: -159.095589 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.325 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -558.008332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579212 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.173 local terms energy: -148.309057 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.616 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -492.417628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.417628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277372 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -129.508 Base-Backbone interact. energy: 0.589 local terms energy: -145.560865 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.860 (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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -496.455855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629024 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.086 local terms energy: -123.721110 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.337798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422141 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.041 local terms energy: -162.813947 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -594.075481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176840 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.276633 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -49.534 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -586.258778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437740 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.293 local terms energy: -164.659025 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.368 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -579.579691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974879 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.240 local terms energy: -151.133907 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -543.557383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882924 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.003 local terms energy: -135.173282 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -47.088 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.165798 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.056848 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -565.673364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150306 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.000 local terms energy: -158.040176 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -549.195609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452008 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.309 local terms energy: -140.229087 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -493.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898471 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -126.097 Base-Backbone interact. energy: 1.697 local terms energy: -140.734883 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -476.900500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.341704 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -122.505 Base-Backbone interact. energy: 1.828 local terms energy: -125.235173 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.810 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.684994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986237 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.003 local terms energy: -162.391916 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.831 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -593.699705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808424 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.140010 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -593.495256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507457 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.000 local terms energy: -158.371251 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305536 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.003 local terms energy: -160.127914 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -569.066750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267926 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.281 local terms energy: -152.875151 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -573.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859934 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.005 local terms energy: -150.225855 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.259700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599910 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.732 local terms energy: -151.427641 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -505.852184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.852184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809788 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.333 local terms energy: -125.545877 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -546.694890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952748 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.044 local terms energy: -145.851799 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -491.785727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719652 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.125 local terms energy: -118.910563 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.533648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903420 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.001 local terms energy: -155.650577 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -595.069444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131694 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -162.863 Base-Backbone interact. energy: 0.373 local terms energy: -162.581479 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -593.023436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.253505 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.004 local terms energy: -166.466078 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -52.138 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.691814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801686 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.000 local terms energy: -154.441806 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -584.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808147 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -164.392 Base-Backbone interact. energy: 0.264 local terms energy: -153.635055 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -560.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125367 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.001 local terms energy: -142.347047 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.910 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -556.024152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151094 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -155.995 Base-Backbone interact. energy: 2.188 local terms energy: -148.403800 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -504.177353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439189 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.551 local terms energy: -124.519427 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -37.673 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -508.067507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.108582 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -140.072 Base-Backbone interact. energy: 4.712 local terms energy: -130.722128 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -538.024181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.970416 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.197 local terms energy: -137.199431 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.011390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206101 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.001 local terms energy: -165.060574 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -593.352960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512083 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.290 local terms energy: -162.991694 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.386 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: 275 Temperature: 1.000000 Total energy: -594.551453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676136 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.043 local terms energy: -164.632158 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -581.821705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012426 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.002 local terms energy: -154.032113 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356173 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.006 local terms energy: -157.298712 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.424 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -559.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551233 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.636 local terms energy: -148.804533 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.744012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.744012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888986 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.002 local terms energy: -141.990192 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -518.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744669 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -142.126 Base-Backbone interact. energy: 1.041 local terms energy: -140.921692 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -491.263125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.909873 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -125.977 Base-Backbone interact. energy: -1.113 local terms energy: -127.026270 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -37.789 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -537.026948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644270 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.035 local terms energy: -132.390879 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -49.174 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.989715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305217 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.006 local terms energy: -157.923393 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.329 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -584.303863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981886 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.412 local terms energy: -154.138477 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -593.576498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846918 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -164.536365 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.463 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.163424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666830 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.002 local terms energy: -159.404971 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -587.063001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351371 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.179242 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -566.141917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713353 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -162.632 Base-Backbone interact. energy: 0.015 local terms energy: -150.853920 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.351085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685543 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.705241 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.467 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: 276 Temperature: 1.250000 Total energy: -499.759944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375244 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -132.711 Base-Backbone interact. energy: 3.209 local terms energy: -126.341484 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.615 (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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -551.273076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517169 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.631 local terms energy: -152.618680 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -474.342438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993669 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -126.063 Base-Backbone interact. energy: 1.140 local terms energy: -121.002861 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -602.500278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682341 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.582275 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -599.948638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042924 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.239 local terms energy: -163.311362 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.834 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: 277 Temperature: 1.000000 Total energy: -590.843164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087335 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.009 local terms energy: -167.613088 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -579.295205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624995 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -145.950651 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -50.664 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900872 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.211 local terms energy: -159.615294 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468811 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.122 local terms energy: -149.831132 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -556.532807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651134 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.004 local terms energy: -148.833980 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -543.466808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.863879 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -131.285778 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -518.007866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576029 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -142.175 Base-Backbone interact. energy: 1.387 local terms energy: -136.202833 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -491.301644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.301644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216437 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.386 local terms energy: -108.565792 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -37.676 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -604.627279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878390 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -169.902721 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.337017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699366 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -169.451322 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.823919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031390 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.004 local terms energy: -154.159596 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.273 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: 278 Temperature: 1.050000 Total energy: -583.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952448 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.005 local terms energy: -155.433823 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -570.236624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601223 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.156 local terms energy: -154.927972 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.416 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.065314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.669834 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.070 local terms energy: -155.203945 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.980 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -570.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559412 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.004 local terms energy: -135.929191 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -536.493303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760493 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.002 local terms energy: -131.089622 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -496.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.356278 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -137.097 Base-Backbone interact. energy: 5.813 local terms energy: -142.544168 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864842 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -131.081 Base-Backbone interact. energy: 3.069 local terms energy: -123.230410 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -598.476416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677052 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.331 local terms energy: -166.181445 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.029655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438399 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.007 local terms energy: -155.921622 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.665 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -586.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510052 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.159 local terms energy: -157.732134 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.674 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.479686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867608 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.002 local terms energy: -153.424864 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.988986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190380 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.246 local terms energy: -159.501811 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -560.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273051 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.008 local terms energy: -149.041911 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.574 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -548.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728012 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.103 local terms energy: -143.655351 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.130 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -500.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877504 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.397 local terms energy: -130.047737 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -544.693445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072004 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.334 local terms energy: -152.344300 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -445.989594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.883684 (E_RNA) where: Base-Base interactions energy: -338.421 where: short stacking energy: -125.559 Base-Backbone interact. energy: 1.612 local terms energy: -115.074758 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -602.076539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173020 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.000 local terms energy: -157.270927 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.001934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210298 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.024281 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.510 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.086202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584281 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.007 local terms energy: -162.416498 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204202 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.701 local terms energy: -153.870679 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -570.036542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776409 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.002 local terms energy: -144.729625 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -575.519337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939947 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.123 local terms energy: -146.850498 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -548.127278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268660 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.005 local terms energy: -144.954387 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -506.408140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008519 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.624 local terms energy: -118.493899 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -552.592122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703687 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.256 local terms energy: -138.667718 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -442.886103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.886103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.767144 (E_RNA) where: Base-Base interactions energy: -343.088 where: short stacking energy: -128.942 Base-Backbone interact. energy: -0.003 local terms energy: -106.676690 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -10.277 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -599.637044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031476 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -162.388227 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -592.372409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451934 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.004 local terms energy: -155.870695 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162384 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.169 local terms energy: -155.223094 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.516 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.355799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479248 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.183 local terms energy: -152.134739 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -584.519101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361856 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.001 local terms energy: -162.918293 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -566.197060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365204 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.110 local terms energy: -152.354387 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -563.014469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330889 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.004 local terms energy: -138.821837 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -542.801931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583245 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.019 local terms energy: -139.037876 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.781 (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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -500.725122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.532099 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -133.038 Base-Backbone interact. energy: -1.936 local terms energy: -126.738031 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -453.944173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.401083 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.286 local terms energy: -115.834182 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.912 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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -603.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008543 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.793422 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.116094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517965 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.165 local terms energy: -158.861547 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -596.749847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960680 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -161.132752 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -582.036304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504328 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.012 local terms energy: -156.425274 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -554.341070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.589030 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.221 local terms energy: -144.791210 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -46.423 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -565.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405259 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.158 local terms energy: -157.204033 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.640 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -549.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683621 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.061 local terms energy: -140.202437 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -562.184802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426879 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.049 local terms energy: -154.434899 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.491 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: 282 Temperature: 1.300000 Total energy: -502.194810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521913 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -138.153 Base-Backbone interact. energy: 2.061 local terms energy: -119.906755 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -37.911 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -461.212895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.212895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623476 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.109 local terms energy: -127.786780 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753594 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -165.462357 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981810 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.000 local terms energy: -164.460070 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.035098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493479 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.000 local terms energy: -160.373159 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -583.728026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051345 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.002 local terms energy: -163.477967 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.666 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -571.085797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268061 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.002 local terms energy: -147.778379 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -560.198206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503402 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.172 local terms energy: -144.536062 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.794405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019895 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.290 local terms energy: -146.371414 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -562.130163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542754 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.003 local terms energy: -144.504804 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -493.654934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108231 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.104 local terms energy: -117.154803 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -453.165976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.165976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.281417 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -126.564 Base-Backbone interact. energy: 1.450 local terms energy: -110.134662 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.115 (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: 284 Temperature: 0.900000 Total energy: -596.735012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.826338 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -162.645801 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.103255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405510 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.974691 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.811998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998430 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -162.824196 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.524308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764821 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.003 local terms energy: -156.866667 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.515056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872064 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.122769 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -47.012 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -565.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424784 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.012 local terms energy: -146.190976 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.778 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -562.662079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731693 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.005 local terms energy: -143.213039 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.192 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -556.663767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138450 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.075 local terms energy: -149.248765 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -472.376831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.376831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791725 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -124.948 Base-Backbone interact. energy: 0.278 local terms energy: -129.331133 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -497.164590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484482 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.290 local terms energy: -129.608905 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -594.463265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728691 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -166.072988 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.177778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369161 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -163.795 Base-Backbone interact. energy: 0.116 local terms energy: -157.774440 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -50.042 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222377 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.001 local terms energy: -160.537004 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.375 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: 285 Temperature: 1.050000 Total energy: -592.405425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680828 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.155 local terms energy: -156.130612 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -583.698274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841420 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.238 local terms energy: -154.676877 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921851 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.003 local terms energy: -156.225656 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.326 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.265476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752402 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -157.304 Base-Backbone interact. energy: 1.572 local terms energy: -154.839379 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.479 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -552.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106069 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.004 local terms energy: -140.828136 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -474.547263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.547263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040262 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -135.911 Base-Backbone interact. energy: 1.555 local terms energy: -119.378023 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.493 (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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -494.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.820057 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -124.316 Base-Backbone interact. energy: 4.249 local terms energy: -135.252559 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -596.994337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080493 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.042 local terms energy: -166.004703 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -591.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348078 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.771654 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -590.169673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427684 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.001 local terms energy: -159.937844 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -581.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947825 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.005 local terms energy: -158.993282 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -571.278205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449264 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.001 local terms energy: -150.082616 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.920694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137954 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.217 local terms energy: -164.760671 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -560.729183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222293 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.003 local terms energy: -143.032464 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -47.835 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -549.252963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672365 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.069 local terms energy: -144.617035 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -476.440887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.670633 (E_RNA) where: Base-Base interactions energy: -362.612 where: short stacking energy: -132.071 Base-Backbone interact. energy: 0.042 local terms energy: -115.100949 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -476.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854744 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.792 local terms energy: -124.038449 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.136 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -600.500800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608362 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.568480 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.311 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.741598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057904 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.008 local terms energy: -159.925146 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.985923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179325 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -167.517814 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -575.345648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488884 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.043 local terms energy: -151.400760 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.943 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -573.091395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458549 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.001 local terms energy: -159.811467 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -581.198851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658359 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.002 local terms energy: -161.087537 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.878 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -571.037818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522012 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.000 local terms energy: -158.526331 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.346 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -567.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604125 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -160.217 Base-Backbone interact. energy: 0.047 local terms energy: -153.712672 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -496.907610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.784278 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.583 local terms energy: -118.950781 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -473.446296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.446296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.005716 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -117.718 Base-Backbone interact. energy: -1.330 local terms energy: -128.077945 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -594.566418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661294 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.007 local terms energy: -156.054937 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.992 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: 288 Temperature: 0.950000 Total energy: -607.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186062 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -169.148469 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.039523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373856 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -162.715 Base-Backbone interact. energy: 0.306 local terms energy: -159.135476 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.270156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380454 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -159.223628 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -563.579199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889505 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.004 local terms energy: -149.734697 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -580.809729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028687 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.000 local terms energy: -149.948749 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.056 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: 288 Temperature: 1.200000 Total energy: -572.489592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760445 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.156 local terms energy: -155.395323 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.507 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -555.100461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367882 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.018 local terms energy: -141.270910 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -50.560 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -510.172665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878352 (E_RNA) where: Base-Base interactions energy: -383.910 where: short stacking energy: -137.875 Base-Backbone interact. energy: 0.764 local terms energy: -127.732460 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -471.941817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.941817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600014 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.351 local terms energy: -117.216409 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.243165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396925 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.006 local terms energy: -159.456953 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -610.103100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255275 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.000 local terms energy: -173.105685 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.017258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313148 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.010 local terms energy: -156.732258 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -578.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536643 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.001 local terms energy: -157.371037 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.927 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.124676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393903 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.068 local terms energy: -155.102915 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.424 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -580.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163671 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.000 local terms energy: -155.665144 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.103 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -581.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288155 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.011 local terms energy: -159.015106 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -561.525751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723040 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.009 local terms energy: -145.632872 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -513.060886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.060886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058205 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.678 local terms energy: -128.307319 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -469.670646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.670646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099674 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.376 local terms energy: -122.210755 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 2.429 (S_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: 290 Temperature: 0.900000 Total energy: -606.616565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203309 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -169.367941 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.826798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831378 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.001 local terms energy: -165.322583 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -590.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347127 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.000 local terms energy: -161.350000 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -577.635561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820629 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.007 local terms energy: -159.669394 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.721 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -578.853787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062907 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -156.150009 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.361 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: 290 Temperature: 1.150000 Total energy: -567.690120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197896 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.004 local terms energy: -158.467413 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.465 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -562.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885812 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.000 local terms energy: -155.540278 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -556.527210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003702 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.509 local terms energy: -149.955028 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -489.866876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884324 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.233 local terms energy: -133.328305 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 3.017 (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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -456.863571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.339358 (E_RNA) where: Base-Base interactions energy: -347.316 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.631 local terms energy: -114.654911 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853958 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -173.654676 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -591.884408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960379 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.003 local terms energy: -164.045870 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.345579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467351 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.047103 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.255 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -574.967338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356659 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -146.472368 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.640 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -581.124979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513075 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.002 local terms energy: -149.980004 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.559 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -559.979641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214424 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.002 local terms energy: -151.799587 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -570.784156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032267 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.001 local terms energy: -147.796283 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -555.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712737 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.002 local terms energy: -140.327572 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -492.050665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.050665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734643 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -143.628 Base-Backbone interact. energy: 0.412 local terms energy: -132.618200 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 5.684 (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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -431.925671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.925671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.094575 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.188 local terms energy: -118.206642 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 9.169 (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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.289697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501051 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.000 local terms energy: -169.495978 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.891 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.476010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976429 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.002 local terms energy: -162.471917 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.141 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195082 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.000 local terms energy: -166.060258 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -581.494622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657462 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.007 local terms energy: -152.938131 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -46.217 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: 292 Temperature: 1.100000 Total energy: -556.811854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968074 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.002 local terms energy: -152.391922 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.505467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837272 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.003 local terms energy: -158.087163 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -577.147631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290040 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.006 local terms energy: -146.490806 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.745 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -555.647881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984671 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.000 local terms energy: -137.777510 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -498.528475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.528475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.698935 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -144.525 Base-Backbone interact. energy: 0.282 local terms energy: -127.253128 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -451.272784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.272784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656515 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.102 local terms energy: -118.033616 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.202757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.202757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.259975 (E_RNA) where: Base-Base interactions energy: -442.582 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -170.676091 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714863 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.001 local terms energy: -158.089116 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -581.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672391 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.290 local terms energy: -159.171025 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -573.344167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536490 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.003 local terms energy: -160.030011 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434362 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.004 local terms energy: -155.575947 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -564.073447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609101 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.002 local terms energy: -148.673042 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -47.143 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -558.762421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512857 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.008 local terms energy: -143.075531 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -567.159223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432215 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -157.994 Base-Backbone interact. energy: 1.141 local terms energy: -152.929666 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -490.341660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.341660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025305 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -130.588 Base-Backbone interact. energy: 1.231 local terms energy: -132.172943 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.684 (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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -465.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.119086 (E_RNA) where: Base-Base interactions energy: -345.574 where: short stacking energy: -120.753 Base-Backbone interact. energy: 0.228 local terms energy: -121.773043 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -38.081 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.655812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015437 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.000 local terms energy: -161.194056 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -51.413 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -603.985456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091483 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.001 local terms energy: -160.837228 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -49.585 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -583.388842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908104 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.003 local terms energy: -155.733011 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.519 (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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.565041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755618 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -155.155686 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881690 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.247 local terms energy: -155.059153 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -563.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478050 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.589 local terms energy: -156.495468 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -554.546821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.839042 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.013 local terms energy: -141.496756 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -569.491026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680019 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.294 local terms energy: -154.728126 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -490.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.957417 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -138.042 Base-Backbone interact. energy: 2.490 local terms energy: -121.968052 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -470.345732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.479300 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.564 local terms energy: -110.872761 where: bonds (distance) C4'-P energy: -6.076 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -601.945111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105496 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.995311 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -598.135913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201552 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.000 local terms energy: -161.720640 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -580.850231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175828 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.002 local terms energy: -146.177331 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.153 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -581.075409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443764 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -154.657661 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.747618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819182 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.616036 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -565.076012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493435 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.000 local terms energy: -149.724088 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -556.915839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749175 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.002 local terms energy: -151.628892 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.028550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382199 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.051 local terms energy: -144.362334 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.036 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: 295 Temperature: 1.300000 Total energy: -498.140303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.140303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015936 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -138.894 Base-Backbone interact. energy: 4.391 local terms energy: -136.398251 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -469.118539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294585 (E_RNA) where: Base-Base interactions energy: -351.025 where: short stacking energy: -132.855 Base-Backbone interact. energy: -1.104 local terms energy: -120.165752 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -597.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563981 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.021 local terms energy: -164.941194 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788249 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.640853 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -48.817 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: 296 Temperature: 1.000000 Total energy: -592.125380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225892 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.001 local terms energy: -156.923788 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.721 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -578.242497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428216 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.004 local terms energy: -157.717466 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.083319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.083319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267261 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -142.712354 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -567.431594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631247 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.211 local terms energy: -148.876349 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -567.639439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832854 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.014 local terms energy: -148.115983 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.438 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978138 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.016 local terms energy: -141.944963 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -47.985 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -486.979847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.979847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891978 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -127.200 Base-Backbone interact. energy: 1.126 local terms energy: -119.053549 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.302 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -500.339221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.105119 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -134.428 Base-Backbone interact. energy: -1.547 local terms energy: -130.752567 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -598.315261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408255 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -162.535408 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.173504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202496 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.001 local terms energy: -157.541221 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.188637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235835 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.001 local terms energy: -165.091112 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.381 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.069780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245768 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.004 local terms energy: -162.696670 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.489 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -575.633353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790526 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.581 local terms energy: -160.213182 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -574.347466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632986 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.001 local terms energy: -147.611581 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -561.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747510 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.006 local terms energy: -153.916850 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.453186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992132 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.001 local terms energy: -134.363565 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.043868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.043868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479908 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -139.120 Base-Backbone interact. energy: 2.984 local terms energy: -133.582426 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.504408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274496 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -131.715 Base-Backbone interact. energy: 1.650 local terms energy: -119.518800 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144603 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -168.427196 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.711 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.967529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057283 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.003 local terms energy: -167.749725 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.794 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.638157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933931 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.001 local terms energy: -157.341940 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -51.035 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -583.146253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287203 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -153.374726 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -583.022900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371401 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.290 local terms energy: -153.988177 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.035 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.953634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348040 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.245 local terms energy: -147.009531 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -552.881845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.881845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179703 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.242 local terms energy: -139.191454 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -562.276275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813862 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.001 local terms energy: -153.802865 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -493.908217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103081 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -140.138 Base-Backbone interact. energy: 5.071 local terms energy: -128.741840 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -495.668749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.668749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159305 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -142.511 Base-Backbone interact. energy: -1.119 local terms energy: -135.620114 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.874396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891443 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.002 local terms energy: -161.929531 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.833 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.067967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370512 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -172.640050 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -603.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369660 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.122 local terms energy: -164.391130 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.535942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943822 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.002 local terms energy: -156.416998 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -565.673442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954772 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.213 local terms energy: -150.010699 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.293496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.519843 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.097 local terms energy: -142.622820 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -46.165 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -557.420486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784691 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.001 local terms energy: -150.133340 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -548.460468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644775 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.063 local terms energy: -130.467756 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -488.635575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.635575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570417 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -131.838 Base-Backbone interact. energy: 2.514 local terms energy: -137.634092 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -495.470733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.470733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200948 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -134.976 Base-Backbone interact. energy: 0.485 local terms energy: -132.774908 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -598.387452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015605 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.001 local terms energy: -167.851247 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -49.426 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -591.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157061 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.158 local terms energy: -156.805120 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.685436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916121 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.426337 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -574.831232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229714 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.013 local terms energy: -151.835579 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.775157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972643 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.018 local terms energy: -158.134581 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.854886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078514 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.004 local terms energy: -147.518277 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -561.824843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135400 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.286 local terms energy: -144.232885 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.432037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815111 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -145.470947 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -501.743307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.743307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.644451 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -138.795 Base-Backbone interact. energy: 0.607 local terms energy: -132.116485 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -476.292108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056488 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -119.615 Base-Backbone interact. energy: -0.853 local terms energy: -142.065015 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450305 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.001 local terms energy: -167.333896 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -588.763429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210581 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.413 local terms energy: -155.891843 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.644 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -592.372661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435861 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.007 local terms energy: -162.436921 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.140736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515785 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.575 local terms energy: -154.827873 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -568.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722648 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.020 local terms energy: -145.979588 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.841 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -563.070856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536569 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -149.268977 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.097782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799737 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.003 local terms energy: -134.648743 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -555.163907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690645 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.008 local terms energy: -152.946774 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -501.364097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260346 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -135.461 Base-Backbone interact. energy: 1.323 local terms energy: -123.349441 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -472.680413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.360423 (E_RNA) where: Base-Base interactions energy: -350.600 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.722 local terms energy: -127.037525 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585440 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.000 local terms energy: -169.190613 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.816977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067048 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.005 local terms energy: -156.990692 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.877851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989950 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -168.213 Base-Backbone interact. energy: 0.047 local terms energy: -157.527311 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.252721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.583526 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.123 local terms energy: -152.597287 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -570.722201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.722201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915627 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.001 local terms energy: -153.727537 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -555.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690627 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.000 local terms energy: -147.266788 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.608 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: 302 Temperature: 1.200000 Total energy: -557.501280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005871 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.005 local terms energy: -152.367451 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -537.356674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357369 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.001 local terms energy: -131.480105 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -474.638296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855945 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.377 local terms energy: -123.347295 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -502.088265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.088265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985183 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -135.220 Base-Backbone interact. energy: 0.077 local terms energy: -121.998358 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.249052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.249052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552501 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.060565 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.324 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -601.831883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.831883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082690 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.041 local terms energy: -162.230157 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.924460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252980 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.376 local terms energy: -163.082935 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -583.314183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730279 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.239 local terms energy: -143.661273 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.029 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164119 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.005 local terms energy: -149.221771 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -566.832102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499026 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.148 local terms energy: -158.042938 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -554.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728620 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.239 local terms energy: -148.037638 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -46.732 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -552.430428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497995 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.005 local terms energy: -142.224710 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -482.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.170353 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -140.966 Base-Backbone interact. energy: 4.231 local terms energy: -122.754097 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -494.817018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092841 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -136.588 Base-Backbone interact. energy: 2.409 local terms energy: -120.362647 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270488 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.004 local terms energy: -160.468361 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -52.855 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.371233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599153 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.006 local terms energy: -166.985529 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.223 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837192 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.001 local terms energy: -163.513613 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.975 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340350 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.001 local terms energy: -164.004041 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -570.122201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824831 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.016 local terms energy: -154.325701 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -566.284692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737075 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.648 local terms energy: -152.648508 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.348461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756089 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.043 local terms energy: -137.138367 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -549.466228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732114 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.010 local terms energy: -133.201284 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -47.671 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -497.162803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.199095 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -133.438 Base-Backbone interact. energy: -1.560 local terms energy: -119.817178 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -491.244610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.244610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.329354 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -136.440 Base-Backbone interact. energy: 5.842 local terms energy: -123.983003 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.449255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.759457 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.002 local terms energy: -163.786096 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -582.769995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077901 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -160.329151 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.746 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.857065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896534 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.752091 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.806 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -589.298383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887671 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.008 local terms energy: -161.469275 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.736 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.421049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941520 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.044 local terms energy: -158.022513 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -568.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553375 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.005 local terms energy: -147.019576 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.103 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: 305 Temperature: 1.200000 Total energy: -550.352928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203142 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.002 local terms energy: -143.416875 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -545.958357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657186 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.018 local terms energy: -143.101684 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -46.081 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -509.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731553 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.428 local terms energy: -131.381203 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -494.258885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011171 (E_RNA) where: Base-Base interactions energy: -372.801 where: short stacking energy: -143.646 Base-Backbone interact. energy: 0.037 local terms energy: -125.246842 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.195777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222800 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.005 local terms energy: -172.008372 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -50.567 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -577.995236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203444 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.005 local terms energy: -156.580742 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.504408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558706 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.490482 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -579.020831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084322 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.178 local terms energy: -154.382858 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -571.148799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534049 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.011 local terms energy: -151.832515 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -574.661684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831813 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.001 local terms energy: -150.352809 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.129 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -544.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344543 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.558970 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -555.612404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852889 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.188 local terms energy: -151.017694 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -483.062242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637511 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -133.744 Base-Backbone interact. energy: 1.989 local terms energy: -120.199856 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -505.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120508 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -135.892 Base-Backbone interact. energy: 0.350 local terms energy: -135.586708 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.296396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442032 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.170 local terms energy: -169.074376 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.358758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536953 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.005 local terms energy: -152.892271 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.885 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -573.532594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975112 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -150.901592 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -579.375096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769014 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.361 local terms energy: -146.956489 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -570.357155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563226 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.661540 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -562.106276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267240 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.002 local terms energy: -143.018930 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.708595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943128 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.003 local terms energy: -140.147692 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -545.001513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349948 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.016 local terms energy: -146.469393 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.325 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -498.566716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635436 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -137.883 Base-Backbone interact. energy: -2.032 local terms energy: -126.030337 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -490.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.382531 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -139.384 Base-Backbone interact. energy: 1.554 local terms energy: -123.491955 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.974709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.200926 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.043 local terms energy: -164.565413 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.216115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553515 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.002 local terms energy: -170.188840 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.723031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061355 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.002 local terms energy: -159.420353 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.237 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -572.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923129 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.001 local terms energy: -154.905399 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.829 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: 308 Temperature: 1.100000 Total energy: -576.147366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428729 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.157 local terms energy: -152.114811 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -567.098951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464187 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.005 local terms energy: -149.150889 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.896 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -561.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047399 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.364 local terms energy: -147.792569 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.031 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -568.588200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998170 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.489 local terms energy: -147.122846 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -490.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412017 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.980 local terms energy: -129.996978 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -470.273652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.410449 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.293 local terms energy: -112.260921 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -600.120777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307410 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.005 local terms energy: -169.460156 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.536 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: 309 Temperature: 0.950000 Total energy: -598.264305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512094 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.005 local terms energy: -165.715588 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.479823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692291 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.041 local terms energy: -160.400535 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.745 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: 309 Temperature: 1.050000 Total energy: -572.061756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224287 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.000 local terms energy: -157.829379 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -45.048 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -562.162093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259430 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -132.565751 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -562.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118214 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.082 local terms energy: -148.013673 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -554.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945157 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -138.212724 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -558.655535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081305 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.166 local terms energy: -143.079565 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -506.488731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.488731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890878 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -134.435 Base-Backbone interact. energy: 0.426 local terms energy: -141.984837 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -36.805 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -450.907023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.859298 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.818 local terms energy: -111.820431 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.958765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013802 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.510457 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.147 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.185141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410194 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.281 local terms energy: -156.388415 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.451 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -590.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919647 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.000 local terms energy: -153.633674 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -571.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888046 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.372280 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -46.316 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.866691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276088 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.001 local terms energy: -151.683020 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.599700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283808 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.009 local terms energy: -148.423551 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462837 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.037 local terms energy: -141.910434 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.434 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.660697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826512 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.167 local terms energy: -143.181245 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -486.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.554896 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.647 local terms energy: -118.229795 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 3.568 (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: 310 Temperature: 1.350000 Total energy: -486.094053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.094053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.429672 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -135.640 Base-Backbone interact. energy: 1.288 local terms energy: -134.031729 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.109633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491650 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.421367 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827078 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.166 local terms energy: -167.062718 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.599 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.558623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171907 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.468531 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -569.840064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048613 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -147.218923 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.800850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084581 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.001 local terms energy: -149.998601 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -45.818 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.876596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157963 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.154240 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -559.723411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350953 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.005 local terms energy: -145.335727 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -50.633 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -547.435147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582969 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.007 local terms energy: -147.961081 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -49.321 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -496.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.706035 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -135.254 Base-Backbone interact. energy: 2.101 local terms energy: -122.540803 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -37.655 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -483.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383544 (E_RNA) where: Base-Base interactions energy: -357.683 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.157 local terms energy: -130.543908 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -604.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236331 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.130 local terms energy: -172.196429 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -594.137497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401917 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.002 local terms energy: -162.310736 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.653 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -583.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559456 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -146.419789 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -46.840 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -576.942834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257448 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.011 local terms energy: -143.900106 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -49.597 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: 312 Temperature: 1.100000 Total energy: -570.546735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100184 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -153.312338 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.909 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -562.350596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830309 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.001 local terms energy: -149.301844 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.607 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -563.142206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189166 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.001 local terms energy: -145.302963 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -547.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.018810 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.002 local terms energy: -143.074753 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -489.797241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.797241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387719 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -133.388 Base-Backbone interact. energy: 5.367 local terms energy: -117.966395 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -491.959274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.605851 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.617 local terms energy: -122.603422 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -34.146 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -603.239020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521111 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.002 local terms energy: -168.511247 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -599.670310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817414 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.116052 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.545 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: 313 Temperature: 1.000000 Total energy: -592.893267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069001 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.049 local terms energy: -158.584787 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.755 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.932079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090382 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -153.274795 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.669 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620068 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -155.421486 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -564.760940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165476 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.243 local terms energy: -140.606111 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -46.729 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -554.324004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672042 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.263 local terms energy: -138.157389 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.159 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -535.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813739 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.015 local terms energy: -128.643951 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -481.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709479 (E_RNA) where: Base-Base interactions energy: -359.578 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.557 local terms energy: -125.574472 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -31.534 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -478.186874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.115222 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -133.793 Base-Backbone interact. energy: -1.130 local terms energy: -110.115439 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -34.058 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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.667036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975566 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.004 local terms energy: -166.716628 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -596.751369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068183 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.009 local terms energy: -161.220351 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -587.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078244 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.000 local terms energy: -161.394066 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -48.172 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: 314 Temperature: 1.050000 Total energy: -576.817534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155423 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.045 local terms energy: -150.789752 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -51.173 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -583.813539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170826 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.879240 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -571.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818501 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.000 local terms energy: -151.098754 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -554.581094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726308 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -145.120207 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -555.427157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.427157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639686 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.029 local terms energy: -136.401501 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -477.252801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.007986 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -135.527 Base-Backbone interact. energy: 0.707 local terms energy: -119.234031 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.755 (S_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: -489.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187478 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.553 local terms energy: -125.403896 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.062762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.276584 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.003 local terms energy: -170.349961 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -591.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637929 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.003 local terms energy: -166.633448 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -49.828 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.887335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206011 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.372 local terms energy: -162.753509 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -592.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546617 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.003 local terms energy: -161.630144 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.409 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -580.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817505 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.003 local terms energy: -159.490093 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -560.540046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647299 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.042 local terms energy: -145.034065 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -572.279034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910626 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -151.337848 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -549.968318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.968318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602492 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.096 local terms energy: -144.590397 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -482.118695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.838290 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -135.086 Base-Backbone interact. energy: 1.373 local terms energy: -131.436284 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 4.720 (S_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: -491.669244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338631 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -143.922 Base-Backbone interact. energy: 10.440 local terms energy: -138.819118 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -598.680193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788238 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.003 local terms energy: -159.123292 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -596.652608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942134 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.002 local terms energy: -166.950780 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146278 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.000 local terms energy: -153.494376 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -580.518038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692007 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.001 local terms energy: -151.779290 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -570.130136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.130136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946501 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.788126 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -566.569490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826578 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.156 local terms energy: -147.259568 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -567.189788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260301 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.003 local terms energy: -144.918969 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.734 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -555.301270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587112 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.362 local terms energy: -148.701811 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -498.148649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161158 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.439 local terms energy: -126.180242 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -456.972043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.972043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077774 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.909 local terms energy: -104.559242 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -34.579 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: 317 Temperature: 0.900000 Total energy: -597.939920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052676 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.328912 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.469 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.748709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077353 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.000 local terms energy: -158.597945 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -579.575613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719711 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.002 local terms energy: -155.145009 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.218760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416250 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -158.588406 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.197 (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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -574.372496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504173 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.168982 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -569.125581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370474 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.672 local terms energy: -150.209593 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -52.233 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.621033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157268 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.001 local terms energy: -156.583454 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -538.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087041 (E_RNA) where: Base-Base interactions energy: -404.640 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.020 local terms energy: -134.426694 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -493.251984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.251984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540073 (E_RNA) where: Base-Base interactions energy: -358.008 where: short stacking energy: -137.555 Base-Backbone interact. energy: 2.475 local terms energy: -144.007128 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -478.785792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451602 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.639 local terms energy: -121.126042 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -599.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593621 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.000 local terms energy: -161.017897 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.363 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -598.410626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614386 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.002 local terms energy: -160.653368 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -589.502819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967613 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -157.842094 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.545 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -588.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427303 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -154.315845 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -559.486727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682695 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.021 local terms energy: -129.967293 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -566.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169856 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.174 local terms energy: -150.124899 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.968896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335042 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.076 local terms energy: -146.183590 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.580 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -555.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.277885 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -161.942 Base-Backbone interact. energy: 0.186 local terms energy: -152.334379 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -483.079417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713482 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -136.130 Base-Backbone interact. energy: 0.633 local terms energy: -136.793194 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -490.080578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.219414 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -136.993 Base-Backbone interact. energy: 2.885 local terms energy: -124.126976 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.691626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857070 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.366190 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.881 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.179666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266268 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.005 local terms energy: -155.286101 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.364 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -591.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232305 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.000 local terms energy: -151.553883 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.365 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -570.711818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825697 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.004 local terms energy: -138.700491 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.610196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893486 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.289 local terms energy: -157.308163 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.289929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604734 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.007 local terms energy: -152.788321 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.131967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406977 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.002 local terms energy: -142.936902 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.130 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: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -566.962421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315778 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.229 local terms energy: -145.402415 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.300 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -493.203238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.203238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894551 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -138.496 Base-Backbone interact. energy: 0.756 local terms energy: -132.320921 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -38.965 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -471.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408609 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -130.990 Base-Backbone interact. energy: 4.549 local terms energy: -130.443055 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.823382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889548 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.002 local terms energy: -159.771373 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.675 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: 320 Temperature: 0.950000 Total energy: -601.610860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685014 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.016 local terms energy: -160.348351 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -576.763378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954604 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.003 local terms energy: -152.632045 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.975 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: 320 Temperature: 1.050000 Total energy: -587.670971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957657 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.217 local terms energy: -157.950962 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -46.981 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -579.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493989 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.004 local terms energy: -152.323544 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002436 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.003 local terms energy: -157.868406 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -568.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562938 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.000 local terms energy: -159.712218 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -557.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034634 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.012 local terms energy: -151.723849 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -517.335201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.335201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998240 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -143.644 Base-Backbone interact. energy: 1.965 local terms energy: -141.007027 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -459.167231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.167231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.768103 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.711 local terms energy: -124.288054 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.298218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575207 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.002 local terms energy: -163.191533 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.724 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.291733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824135 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.156 local terms energy: -167.539426 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.239 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.056384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584777 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.044035 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.164887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383329 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.010 local terms energy: -158.757936 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.367 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: 321 Temperature: 1.100000 Total energy: -576.315399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415145 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.002 local terms energy: -156.047549 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.784226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033396 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.006 local terms energy: -147.765453 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -560.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657499 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.588 local terms energy: -148.699362 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.437 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -516.044701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670514 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -150.076 Base-Backbone interact. energy: 2.744 local terms energy: -127.333488 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -553.322728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477136 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.047 local terms energy: -138.980153 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -468.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.644319 (E_RNA) where: Base-Base interactions energy: -356.750 where: short stacking energy: -122.401 Base-Backbone interact. energy: 0.864 local terms energy: -115.757716 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -608.616977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800393 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.000 local terms energy: -160.561300 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -591.056139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233572 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.422940 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219908 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.003 local terms energy: -162.669299 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -52.662 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -574.179656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557248 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.194647 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.921 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -574.324605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573444 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.003 local terms energy: -149.210541 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.714594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864785 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.009 local terms energy: -154.341789 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -554.294730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923905 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.004 local terms energy: -145.714547 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -489.902964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620859 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -135.033 Base-Backbone interact. energy: 0.444 local terms energy: -121.384259 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -543.999213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.999213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454180 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.423 local terms energy: -130.338807 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -46.533 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -465.829774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.829774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345770 (E_RNA) where: Base-Base interactions energy: -353.581 where: short stacking energy: -135.750 Base-Backbone interact. energy: 0.218 local terms energy: -118.982786 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210801 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.002 local terms energy: -168.231119 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -595.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902653 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.126 local terms energy: -168.687045 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.946643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141270 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.000 local terms energy: -165.239593 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -578.554208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976848 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.010 local terms energy: -156.614288 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -568.817873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969022 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.002 local terms energy: -140.997519 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.371 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310600 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.003 local terms energy: -154.568176 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -542.246064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.123201 (E_RNA) where: Base-Base interactions energy: -387.232 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.001 local terms energy: -156.715478 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -545.643569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398141 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.003 local terms energy: -143.705088 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 1.755 (S_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: 323 Temperature: 1.300000 Total energy: -512.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042015 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.096 local terms energy: -136.087218 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -494.208441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.208441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668922 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.382 local terms energy: -127.510428 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.875681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029519 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.005 local terms energy: -165.284557 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.890 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -595.262343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574709 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.006 local terms energy: -163.811029 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.337855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474507 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.124863 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -53.290 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.023206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265538 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.001 local terms energy: -153.649495 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.387 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: 324 Temperature: 1.100000 Total energy: -569.869884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408717 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.004 local terms energy: -144.844874 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.104 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -564.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795630 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.685 local terms energy: -149.626154 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -563.124071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294301 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.003 local terms energy: -149.033820 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -543.974136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.429125 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.003 local terms energy: -131.681239 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -44.908 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -507.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.236566 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -137.237 Base-Backbone interact. energy: -1.631 local terms energy: -134.801001 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -492.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186002 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -139.185 Base-Backbone interact. energy: 2.550 local terms energy: -132.611779 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -614.241959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548818 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.122 local terms energy: -170.397910 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.130 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -591.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440383 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.902467 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -585.110554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373071 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.041 local terms energy: -166.760751 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -595.364424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954052 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -158.127692 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.832 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.538425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147402 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.017 local terms energy: -156.751965 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.582 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -567.468176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657025 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -158.009 Base-Backbone interact. energy: 0.363 local terms energy: -156.500145 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.630 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -547.775046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301241 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.027 local terms energy: -147.827724 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.180 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -516.389040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.736091 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -144.904 Base-Backbone interact. energy: -1.064 local terms energy: -130.921683 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744750 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.003 local terms energy: -135.300376 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -485.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.882614 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.942 local terms energy: -110.796804 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.807471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986112 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -174.013407 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.051317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144060 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.866347 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.504585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598224 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.391898 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817621 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.002 local terms energy: -154.900913 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.464 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.672315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247622 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.002 local terms energy: -154.099281 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.965 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136593 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.002 local terms energy: -141.403156 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -534.336427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.688114 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -147.167 Base-Backbone interact. energy: 5.070 local terms energy: -138.106102 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -540.095879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.095879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.308786 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.001 local terms energy: -132.565224 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -519.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920264 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.287 local terms energy: -147.467186 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -521.481956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281293 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.002 local terms energy: -140.111285 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.401209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519719 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.001 local terms energy: -169.958183 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -593.043606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.463963 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.000 local terms energy: -162.959860 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -52.245 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -595.571892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744758 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.003 local terms energy: -162.825321 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -52.173 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -586.720430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091720 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -151.619127 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -574.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616705 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.004 local terms energy: -147.645651 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825545 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.239 local terms energy: -148.135672 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -536.947787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497888 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.699 local terms energy: -140.249833 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -504.671669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535465 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -137.665 Base-Backbone interact. energy: -1.010 local terms energy: -130.977164 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -543.537522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972683 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.282 local terms energy: -135.120407 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -511.983641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465532 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -149.454 Base-Backbone interact. energy: 1.863 local terms energy: -130.400112 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.602952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901883 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.246 local terms energy: -169.881219 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -598.637708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829483 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.004 local terms energy: -162.589638 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.240 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.348251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568729 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.000 local terms energy: -155.785827 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -587.476067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658698 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.505162 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.228143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421982 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.000 local terms energy: -163.702365 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -569.355973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.733280 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.211 local terms energy: -150.117572 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -526.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169848 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -145.367 Base-Backbone interact. energy: 0.145 local terms energy: -136.101161 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -509.026074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136199 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.943 local terms energy: -129.136664 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -540.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283707 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -152.236 Base-Backbone interact. energy: 0.126 local terms energy: -139.336456 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -542.533220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097628 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.001 local terms energy: -138.573572 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -49.068 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -612.544582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647683 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.290 local terms energy: -181.829382 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.810713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910164 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.901937 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.941 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -586.296985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652641 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.575 local terms energy: -157.697873 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.782 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -573.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270331 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.013 local terms energy: -148.831099 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.386 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -574.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459993 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.221 local terms energy: -158.830431 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.104 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -529.577279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.310443 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -144.933 Base-Backbone interact. energy: 4.620 local terms energy: -147.346600 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -40.831 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -565.270258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981920 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.123 local terms energy: -153.622426 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -555.781924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.033547 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.293 local terms energy: -144.664355 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -495.143765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.143765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055762 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.891 local terms energy: -133.045282 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -528.798975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123304 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.001 local terms energy: -142.626372 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.611 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143577 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.041 local terms energy: -165.990657 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.113 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.327409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438342 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.000 local terms energy: -164.855187 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -48.196 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -581.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.534627 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.002 local terms energy: -158.506682 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.687 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.059553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395523 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.016 local terms energy: -162.418552 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.691 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -570.417029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583376 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.219 local terms energy: -148.515567 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -533.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090701 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.530 local terms energy: -141.093291 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -556.057465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203947 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.043 local terms energy: -137.097891 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.658 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -549.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059721 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.004 local terms energy: -138.534574 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -49.367 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -540.935033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867780 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.328 local terms energy: -142.119010 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -480.036286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.036286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997272 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -131.659 Base-Backbone interact. energy: -1.455 local terms energy: -116.420407 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106990 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.041 local terms energy: -170.763923 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.122197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178226 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.002 local terms energy: -158.560439 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -577.024555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076158 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.588 local terms energy: -156.246132 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -582.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528767 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.003 local terms energy: -152.550210 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -578.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305597 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -159.350 Base-Backbone interact. energy: 0.037 local terms energy: -156.601245 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.109 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: 331 Temperature: 1.150000 Total energy: -552.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792181 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.949 local terms energy: -137.546289 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -508.899176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.374563 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -131.914 Base-Backbone interact. energy: 0.696 local terms energy: -143.739742 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -551.343881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778908 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.001 local terms energy: -142.650100 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.272 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -553.708539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178542 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.001 local terms energy: -147.269085 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.051 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -488.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941877 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -133.639 Base-Backbone interact. energy: 1.158 local terms energy: -131.677585 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355478 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.004 local terms energy: -172.437215 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.630 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.012285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317639 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.000 local terms energy: -167.611834 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -589.533760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694987 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.002 local terms energy: -158.015871 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -586.208632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446869 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.173 local terms energy: -156.070927 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.829956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363292 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.004 local terms energy: -144.719576 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -570.834937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336749 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.000 local terms energy: -150.515840 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.826 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.829416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066460 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.576 local terms energy: -142.384529 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -47.097 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -507.872575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.217962 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -145.781 Base-Backbone interact. energy: 1.552 local terms energy: -133.414937 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -552.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976029 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.045 local terms energy: -142.052092 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.499 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -483.745912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618650 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -126.358 Base-Backbone interact. energy: -0.341 local terms energy: -119.613928 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.972746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094540 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.002 local terms energy: -166.350632 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.087 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.761032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844205 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.239 local terms energy: -159.707732 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -599.756988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947745 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.002 local terms energy: -169.101408 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.306881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723608 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.594 local terms energy: -143.391164 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -573.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256680 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.003 local terms energy: -153.001158 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -574.767889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101070 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.004 local terms energy: -160.419267 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.453 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -552.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345810 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.021 local terms energy: -141.150520 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.714 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -551.751533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112607 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.703323 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -487.041833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.041833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.561105 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -134.299 Base-Backbone interact. energy: 2.706 local terms energy: -128.668754 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -482.827152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138318 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -134.275 Base-Backbone interact. energy: 2.731 local terms energy: -124.800731 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.824751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943819 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.042 local terms energy: -163.110313 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606895 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.002 local terms energy: -158.053676 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.746 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -597.097619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369760 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.289 local terms energy: -163.807448 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -571.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105016 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -143.742438 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -577.122987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607658 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.007 local terms energy: -155.869388 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -562.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501419 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.005 local terms energy: -151.905869 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.292 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -544.103310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.103310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303343 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.014 local terms energy: -134.860671 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -554.158908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601180 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.253 local terms energy: -142.508726 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -484.337698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355834 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -128.862 Base-Backbone interact. energy: 2.370 local terms energy: -129.309840 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 4.018 (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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -506.146450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975372 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -138.121 Base-Backbone interact. energy: 0.190 local terms energy: -127.197898 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.486443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695794 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.414 local terms energy: -169.614893 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.252899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596862 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.041 local terms energy: -170.001125 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.804177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889347 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -167.977465 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.425 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: 335 Temperature: 1.050000 Total energy: -585.910942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111785 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.000 local terms energy: -159.832584 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -569.183467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335859 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.000 local terms energy: -150.854642 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.897 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: 335 Temperature: 1.150000 Total energy: -554.855366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168685 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.001 local terms energy: -139.218379 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -564.092119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474889 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.344 local terms energy: -152.609631 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -51.382 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -548.011516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120021 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.018 local terms energy: -136.090670 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -502.929830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442053 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.179 local terms energy: -130.784658 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -39.495 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -499.466608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.466608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802359 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -136.794 Base-Backbone interact. energy: 1.670 local terms energy: -132.535417 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.233032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684282 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.166 local terms energy: -171.265957 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.221 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043824 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.002 local terms energy: -164.951895 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.785 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -587.510237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984973 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -163.470671 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.085 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.132204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328006 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -148.895381 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -571.024471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243962 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.785441 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.351 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: 336 Temperature: 1.150000 Total energy: -569.590497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928697 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.004 local terms energy: -151.960293 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -545.051705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750271 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.040 local terms energy: -146.038093 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -45.345 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -551.628435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984768 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.364 local terms energy: -139.218859 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -47.386 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -520.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259397 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -133.865 Base-Backbone interact. energy: 0.909 local terms energy: -151.200949 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -471.247243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.247243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053040 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.316 local terms energy: -121.378337 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -600.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795732 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.003 local terms energy: -166.097307 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.327446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493838 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.002 local terms energy: -163.543725 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.979236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494981 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.002 local terms energy: -156.532909 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -571.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948047 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.002 local terms energy: -142.358843 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -585.249621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451654 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.001 local terms energy: -165.751865 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924760 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.004 local terms energy: -151.032114 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.608 (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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -557.366093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954821 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.002 local terms energy: -146.051989 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -542.361107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567893 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.001 local terms energy: -149.040625 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -502.783648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.257852 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -141.339 Base-Backbone interact. energy: 2.094 local terms energy: -137.587412 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -39.649 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -473.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.649350 (E_RNA) where: Base-Base interactions energy: -345.283 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.876 local terms energy: -129.491126 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -35.667 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -599.293173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399699 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.009 local terms energy: -166.330828 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.254 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.007369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124524 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.008 local terms energy: -160.445084 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.734313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982947 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.123 local terms energy: -155.895768 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.506 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.240579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509668 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.002 local terms energy: -157.153555 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.641 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.683489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803715 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.006 local terms energy: -162.707731 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -584.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741765 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.245 local terms energy: -157.131911 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -578.564988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962197 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.880974 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -560.207848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705532 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.132 local terms energy: -147.983962 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.037 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -485.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251508 (E_RNA) where: Base-Base interactions energy: -359.826 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.226 local terms energy: -128.199757 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -504.857192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515488 (E_RNA) where: Base-Base interactions energy: -378.444 where: short stacking energy: -144.431 Base-Backbone interact. energy: 3.093 local terms energy: -131.164635 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.027465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091758 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.013 local terms energy: -161.713999 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.892 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: 339 Temperature: 0.950000 Total energy: -579.844530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021831 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.002 local terms energy: -160.068416 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.816186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206747 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.041 local terms energy: -155.813539 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.170541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305684 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.581 local terms energy: -155.571145 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -576.211957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469772 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.240 local terms energy: -155.563486 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.114 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -572.463527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.463527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707253 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.001 local terms energy: -146.568557 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.945 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.593918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012690 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -147.494528 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.717909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076631 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.575 local terms energy: -152.784970 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -479.546895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.546895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.118608 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.773 local terms energy: -114.396953 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -34.201 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: 339 Temperature: 1.350000 Total energy: -484.652416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873380 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -133.928 Base-Backbone interact. energy: 3.959 local terms energy: -134.381761 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.982487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.982487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264132 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.002 local terms energy: -165.002590 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -586.452292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.452292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517322 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.007 local terms energy: -154.878027 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -590.123653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433785 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.006 local terms energy: -163.814416 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -584.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414043 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.001 local terms energy: -160.707264 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.486218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647519 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.123 local terms energy: -146.101662 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.285805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481859 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.049124 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.367118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619864 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.080 local terms energy: -154.638393 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -562.074374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426981 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.005 local terms energy: -154.661212 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.563 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -507.399187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676310 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.887 local terms energy: -144.298643 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.947 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -443.286307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.286307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.267010 (E_RNA) where: Base-Base interactions energy: -337.040 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.245 local terms energy: -113.982387 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -609.372203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540135 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.000 local terms energy: -171.880781 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -592.746227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050525 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.002 local terms energy: -151.492587 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -584.425771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474111 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.163 local terms energy: -156.293867 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -587.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386277 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.137 local terms energy: -158.562624 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -575.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739174 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.001 local terms energy: -153.907256 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -51.015 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -568.553746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668973 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.043 local terms energy: -148.338210 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -559.276741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784045 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.003 local terms energy: -140.351927 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -551.660857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.901064 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.003 local terms energy: -144.227495 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.851 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -487.683582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372109 (E_RNA) where: Base-Base interactions energy: -366.190 where: short stacking energy: -135.163 Base-Backbone interact. energy: 0.184 local terms energy: -127.366005 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -456.755741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.755741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.358030 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.454 local terms energy: -108.265709 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.862927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093307 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.954119 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.673 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -597.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572159 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.002 local terms energy: -171.944215 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -596.270242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403535 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.003 local terms energy: -155.279066 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.894 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: 342 Temperature: 1.050000 Total energy: -584.115875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322886 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.001 local terms energy: -161.459603 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405631 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.157 local terms energy: -158.241168 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.736 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -561.096320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541307 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -155.056 Base-Backbone interact. energy: 1.433 local terms energy: -149.609170 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.344 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -572.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822357 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.722958 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -554.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892429 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.074 local terms energy: -154.860801 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -492.037312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544862 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -139.772 Base-Backbone interact. energy: 0.296 local terms energy: -132.530349 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -445.006869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.006869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.929320 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.962 local terms energy: -124.102706 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.175138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359031 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.003 local terms energy: -167.817220 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -52.445 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.641097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934779 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -164.141096 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.374 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.342115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607467 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.015 local terms energy: -165.191256 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.595815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003281 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.023 local terms energy: -161.470300 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -594.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179310 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.857698 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -572.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440332 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.000 local terms energy: -139.081495 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036509 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.008 local terms energy: -152.814330 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -501.390472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547119 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -137.321 Base-Backbone interact. energy: 2.464 local terms energy: -138.020723 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -553.261201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780221 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.001 local terms energy: -146.192451 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -446.321181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.321181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.445996 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -125.808 Base-Backbone interact. energy: -2.049 local terms energy: -113.288974 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -602.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175160 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.295732 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -591.709929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027640 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.003 local terms energy: -162.713901 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254736 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.239 local terms energy: -160.464331 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137053 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.506068 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.209166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504243 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.444240 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -581.095445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362301 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -157.578143 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -502.550605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.528446 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -134.451 Base-Backbone interact. energy: -1.776 local terms energy: -128.224234 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -555.146021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541860 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.011 local terms energy: -146.981184 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.292563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543076 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.001 local terms energy: -142.038348 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -45.333 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -447.004981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.004981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213924 (E_RNA) where: Base-Base interactions energy: -329.811 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.374 local terms energy: -123.028731 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.417343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583878 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.000 local terms energy: -171.355951 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.932610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303248 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.000 local terms energy: -158.957626 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -52.067 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577094 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.002 local terms energy: -148.816946 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.131 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.064252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170350 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.002 local terms energy: -160.943281 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -575.431918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984216 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.009 local terms energy: -157.763515 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -517.982270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841190 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.470 local terms energy: -138.080797 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.799 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.405419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677034 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.216 local terms energy: -155.499785 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -558.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950329 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.001 local terms energy: -145.189195 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.983 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -542.793332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.793332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.117201 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.002 local terms energy: -136.782322 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.868 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -471.604987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.604987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938889 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.031 local terms energy: -128.883916 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.958171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323587 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.003 local terms energy: -172.812634 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.613 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -595.260842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507422 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.175927 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -583.050577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461305 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -150.053447 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835766 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.000 local terms energy: -162.950912 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.289 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -578.588126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722444 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.211 local terms energy: -154.150400 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.037 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -512.558241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.558241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202705 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.779 local terms energy: -137.229719 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -561.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008634 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.807378 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -550.688399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428332 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.002 local terms energy: -147.942453 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -549.649617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980174 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.001 local terms energy: -140.211705 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.567 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -461.189574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.376995 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -129.794 Base-Backbone interact. energy: 1.456 local terms energy: -134.457569 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.683 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -598.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401778 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.047 local terms energy: -155.292112 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.977 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -602.994663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065117 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.002 local terms energy: -169.379825 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.735 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -586.974909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128987 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.013 local terms energy: -152.220184 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.325 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -587.708711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871907 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.000 local terms energy: -157.320946 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -588.247280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388556 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.156 local terms energy: -157.442918 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.514958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893505 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.000 local terms energy: -146.612370 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -497.972303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.972303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683012 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -128.815 Base-Backbone interact. energy: -1.298 local terms energy: -126.071719 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -556.625141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275685 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.023 local terms energy: -152.818797 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -534.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461715 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -151.741 Base-Backbone interact. energy: 1.761 local terms energy: -134.557027 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.117 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -440.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.300883 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.399 local terms energy: -112.138862 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 3.515 (S_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: 348 Temperature: 0.900000 Total energy: -608.557854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.557854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647041 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -165.286236 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.321517 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.003 local terms energy: -159.693625 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -589.633874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957009 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.003 local terms energy: -170.456433 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411457 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -149.125772 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.531529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052527 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.003 local terms energy: -149.113392 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.072683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545605 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -159.847245 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.627 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -558.936775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354292 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.216824 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.165 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -487.009398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.363947 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -145.884 Base-Backbone interact. energy: 5.700 local terms energy: -122.710556 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -534.707720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.124987 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.248 local terms energy: -133.022100 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -49.609 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -469.495955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590719 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -133.637 Base-Backbone interact. energy: 1.769 local terms energy: -120.597851 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487506 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.005 local terms energy: -171.725588 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.865 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -590.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717523 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.004 local terms energy: -154.843943 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.383 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -596.473390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691926 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -162.871937 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.919 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -581.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.312369 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.003 local terms energy: -157.938930 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -566.993438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298185 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -148.282372 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -564.329730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.329730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.984858 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.166 local terms energy: -144.997537 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.411 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955820 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.002 local terms energy: -152.980756 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.371387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675817 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.043 local terms energy: -148.107396 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -47.881 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -491.551699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.551699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.942554 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -142.746 Base-Backbone interact. energy: -1.030 local terms energy: -132.850266 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -460.338907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.338907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.693728 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -129.925 Base-Backbone interact. energy: 1.139 local terms energy: -118.558133 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215385 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.006 local terms energy: -167.586996 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.833 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.938667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258941 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.396 local terms energy: -166.668026 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -586.289867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360867 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.003 local terms energy: -152.148411 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.454 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: 350 Temperature: 1.050000 Total energy: -580.689496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961831 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.043 local terms energy: -159.482919 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.460 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.124809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571568 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -158.564795 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -565.956904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106552 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.000 local terms energy: -154.938123 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -554.072870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693657 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.166 local terms energy: -151.865071 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -553.648000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332839 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.002 local terms energy: -144.040223 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -493.846143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.094652 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -137.657 Base-Backbone interact. energy: 0.825 local terms energy: -120.774994 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -36.359 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -487.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749725 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -143.217 Base-Backbone interact. energy: -1.268 local terms energy: -123.460829 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -597.242281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.528882 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.124 local terms energy: -161.455368 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.173 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -581.689726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806162 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.001 local terms energy: -156.212286 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -596.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327017 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.000 local terms energy: -164.102928 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.118 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.811929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448050 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.629572 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.791890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947969 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.000 local terms energy: -157.500856 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.857900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278338 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.007 local terms energy: -156.425646 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -576.406027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971318 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.002 local terms energy: -145.645249 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -550.106142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.106142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449221 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.020 local terms energy: -142.067094 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.191 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -473.521703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611555 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -136.069 Base-Backbone interact. energy: 1.361 local terms energy: -117.555769 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -484.704875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.704875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329374 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.536 local terms energy: -137.987163 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -599.887608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922240 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -166.550047 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.146498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238178 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.003 local terms energy: -161.708600 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.659460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090223 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.002 local terms energy: -155.640107 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -588.891764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195245 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.004 local terms energy: -164.131311 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.608 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -574.047397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342318 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.008 local terms energy: -150.323605 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -575.258637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488600 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.002 local terms energy: -147.411603 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.767 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: 352 Temperature: 1.200000 Total energy: -571.258239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663695 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.134 local terms energy: -155.786636 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -546.177634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462180 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.004 local terms energy: -143.800571 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -47.289 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -486.334792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107009 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -138.632 Base-Backbone interact. energy: 2.609 local terms energy: -129.325677 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -461.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.486493 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.388 local terms energy: -126.190443 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.891775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065679 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.403665 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -594.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325847 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -153.254038 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -578.077371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406963 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.044 local terms energy: -161.852169 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.226272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552286 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.002 local terms energy: -158.976639 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.949 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: 353 Temperature: 1.100000 Total energy: -573.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925521 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.003 local terms energy: -150.540593 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -580.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588669 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.165 local terms energy: -166.048649 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.340 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -572.929094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015381 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.010 local terms energy: -158.244252 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -489.986462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.643554 (E_RNA) where: Base-Base interactions energy: -368.699 where: short stacking energy: -140.442 Base-Backbone interact. energy: 1.067 local terms energy: -126.012253 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -37.223 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -551.389429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.604538 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.053 local terms energy: -140.012885 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -486.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221385 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -122.472 Base-Backbone interact. energy: 0.904 local terms energy: -120.159146 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.679615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783302 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.598740 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -593.564394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638752 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -163.019370 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.325430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464582 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.002 local terms energy: -160.860023 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -597.273590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659516 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.124 local terms energy: -160.831104 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.767 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.360208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457629 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.001 local terms energy: -163.818853 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -560.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092501 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.042 local terms energy: -139.713991 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -568.054427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419910 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.575 local terms energy: -145.937708 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -491.522254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.754882 (E_RNA) where: Base-Base interactions energy: -354.020 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.008 local terms energy: -138.726613 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -552.217221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318220 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.004 local terms energy: -147.629267 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -488.000509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632341 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.583 local terms energy: -138.561294 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570459 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.000 local terms energy: -165.354512 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.370 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: 355 Temperature: 0.950000 Total energy: -597.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663550 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.042 local terms energy: -154.996673 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.150 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -602.712388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049422 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.201663 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -589.355073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468849 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.002 local terms energy: -149.418073 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -569.401861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497970 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.212 local terms energy: -162.396889 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -579.362343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.362343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776872 (E_RNA) where: Base-Base interactions energy: -422.002 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -157.774183 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.320 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -564.422467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265811 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.025 local terms energy: -147.781812 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -564.407142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603996 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.001 local terms energy: -147.365256 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.092 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: 355 Temperature: 1.300000 Total energy: -474.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.986847 (E_RNA) where: Base-Base interactions energy: -354.983 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.239 local terms energy: -119.764558 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -482.401053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382041 (E_RNA) where: Base-Base interactions energy: -366.783 where: short stacking energy: -133.956 Base-Backbone interact. energy: 3.724 local terms energy: -122.323388 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -602.065632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276725 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.892470 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -52.742 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -602.818778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995974 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.134 local terms energy: -175.856539 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767672 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.044 local terms energy: -164.900330 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.787 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.389780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532285 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.003 local terms energy: -159.316705 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.797 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: 356 Temperature: 1.100000 Total energy: -575.023644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248208 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.414 local terms energy: -149.405729 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.661 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -559.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126726 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.015 local terms energy: -145.815962 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.879131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587828 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.003 local terms energy: -144.881527 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -565.671238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952779 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.003 local terms energy: -149.112627 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.887 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -489.796737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.600878 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -138.903 Base-Backbone interact. energy: 0.847 local terms energy: -124.866721 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.668 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -471.889181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.485535 (E_RNA) where: Base-Base interactions energy: -351.823 where: short stacking energy: -126.504 Base-Backbone interact. energy: 0.272 local terms energy: -130.934675 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 10.596 (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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -597.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.193972 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.000 local terms energy: -159.749649 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.118780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251863 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.000 local terms energy: -165.284546 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.262577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577298 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.280 local terms energy: -159.246036 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -582.406073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777341 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.217 local terms energy: -155.860257 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738059 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.002 local terms energy: -162.556904 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.231103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564664 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.158 local terms energy: -154.313295 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140562 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.001 local terms energy: -146.676634 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -557.251501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.657002 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.002 local terms energy: -139.199279 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.326 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -497.438177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917738 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.899 local terms energy: -133.849771 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -482.134485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.134485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715471 (E_RNA) where: Base-Base interactions energy: -362.485 where: short stacking energy: -132.712 Base-Backbone interact. energy: -0.747 local terms energy: -124.482733 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.386393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483009 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.001 local terms energy: -166.331768 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.991506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192250 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -172.900444 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.327844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458545 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -170.309 Base-Backbone interact. energy: 0.793 local terms energy: -158.795824 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -582.459841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671686 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.016 local terms energy: -147.113338 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.723 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -578.065070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195053 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.002514 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.583 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -562.665231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147358 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.000 local terms energy: -157.507284 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -549.373507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864493 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.004 local terms energy: -140.418651 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -543.786877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205730 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -146.204 Base-Backbone interact. energy: 1.121 local terms energy: -147.604525 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -491.235715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.878782 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.053 local terms energy: -121.139014 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -481.936855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998135 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.913 local terms energy: -107.579987 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -4.539 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -40.557 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898912 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.645573 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.450717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.081654 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.000 local terms energy: -169.523979 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.570 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -588.353971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753360 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.006 local terms energy: -161.180156 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.170859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569528 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.157 local terms energy: -156.050201 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -48.430 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: 359 Temperature: 1.100000 Total energy: -571.096572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216124 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -144.002359 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -576.841536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401229 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.741429 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -544.033681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.305957 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.009 local terms energy: -136.400676 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -543.029494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.810250 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.233 local terms energy: -132.798163 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -50.907 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -491.091998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776606 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.931 local terms energy: -125.937443 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.702 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -487.520628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.520628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.844990 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -130.782 Base-Backbone interact. energy: -1.994 local terms energy: -132.254349 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.326916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577730 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -164.202954 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -593.014074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136811 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -165.943179 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -50.060 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.285220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499574 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -163.055 Base-Backbone interact. energy: 0.819 local terms energy: -166.482710 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -579.307806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475575 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.003 local terms energy: -154.652972 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.243 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -587.346644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538564 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.000 local terms energy: -168.346967 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.821130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938186 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.334 local terms energy: -152.630965 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -574.241277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461344 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.042 local terms energy: -153.889543 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -551.715313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881577 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.003 local terms energy: -141.799432 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -476.165793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.745792 (E_RNA) where: Base-Base interactions energy: -361.155 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.708 local terms energy: -117.882786 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -492.450391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490544 (E_RNA) where: Base-Base interactions energy: -366.077 where: short stacking energy: -137.259 Base-Backbone interact. energy: 0.309 local terms energy: -130.722589 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.652727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916136 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.156 local terms energy: -163.511934 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.089 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.447472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715126 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.588 local terms energy: -162.160547 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -45.869 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: 361 Temperature: 1.000000 Total energy: -596.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952845 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.042 local terms energy: -166.435533 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064953 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.000 local terms energy: -152.231914 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -570.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046049 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.001 local terms energy: -143.550246 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.420691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840581 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.002 local terms energy: -154.468425 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -564.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861824 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.243 local terms energy: -142.726327 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -541.045370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274809 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.001 local terms energy: -141.920066 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -477.009475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.009475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346373 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.751 local terms energy: -120.051515 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 3.337 (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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -486.483728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.483728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697819 (E_RNA) where: Base-Base interactions energy: -363.040 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.593 local terms energy: -124.064887 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.371029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.510283 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.000 local terms energy: -165.551302 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -591.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783419 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.239 local terms energy: -158.659907 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -594.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673235 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.000 local terms energy: -163.934089 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627899 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.000 local terms energy: -162.446500 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -50.909 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877439 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -166.784 Base-Backbone interact. energy: 0.838 local terms energy: -151.247308 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.303 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126013 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.043 local terms energy: -155.904389 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -575.677619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585069 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.281 local terms energy: -151.016486 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.923356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205746 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.158 local terms energy: -145.605109 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.402 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -502.301862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740142 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.353 local terms energy: -122.797193 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -479.788812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.788812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.456876 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.137 local terms energy: -121.102606 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.034505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.034505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233701 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.000 local terms energy: -175.013081 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.018 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.948356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.948356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278340 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.000 local terms energy: -168.902168 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590132 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.108522 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.178597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413678 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.001 local terms energy: -151.792625 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.859 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: 363 Temperature: 1.100000 Total energy: -579.496815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870908 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -165.016 Base-Backbone interact. energy: 0.631 local terms energy: -150.432775 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -569.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438797 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.002 local terms energy: -148.350672 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -559.665515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751729 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.214 local terms energy: -148.310654 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -550.665786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046540 (E_RNA) where: Base-Base interactions energy: -403.226 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.002 local terms energy: -147.817907 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.780 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -497.832307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033530 (E_RNA) where: Base-Base interactions energy: -366.854 where: short stacking energy: -133.684 Base-Backbone interact. energy: -1.276 local terms energy: -132.904044 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 3.201 (S_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: 363 Temperature: 1.350000 Total energy: -478.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.782866 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -131.781 Base-Backbone interact. energy: 3.015 local terms energy: -129.841864 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -614.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.454744 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.240 local terms energy: -171.288296 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.010749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113548 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -153.784382 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -52.203 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: 364 Temperature: 1.000000 Total energy: -589.267498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526914 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.001 local terms energy: -163.624917 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -592.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174395 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.898670 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -51.914 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.702563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121245 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.003 local terms energy: -153.924871 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -569.597325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809392 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.001 local terms energy: -141.679736 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -571.455997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863555 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.004 local terms energy: -156.320763 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -556.805554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.805554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478916 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.125 local terms energy: -149.979312 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -488.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513856 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.293 local terms energy: -132.807924 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -491.398268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351465 (E_RNA) where: Base-Base interactions energy: -351.715 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.124 local terms energy: -141.512351 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -603.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367376 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.391185 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.538663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746976 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -167.722915 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.652 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: 365 Temperature: 1.000000 Total energy: -588.749056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346743 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.678 local terms energy: -164.305239 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.515 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -582.730165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066596 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.007 local terms energy: -168.145049 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.662 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.048721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237336 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.069081 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -566.347961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002826 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.011 local terms energy: -153.558130 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -571.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142090 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -158.452 Base-Backbone interact. energy: 0.318 local terms energy: -148.090767 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.919 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -545.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642849 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.002 local terms energy: -133.926927 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.219 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: 365 Temperature: 1.300000 Total energy: -499.383626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.383626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.420939 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -132.008 Base-Backbone interact. energy: 1.836 local terms energy: -139.875753 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -483.457952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.457952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837207 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.861 local terms energy: -120.280264 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.675 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871762 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.281 local terms energy: -165.733394 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.418 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.112354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210835 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.000 local terms energy: -166.847982 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893753 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.001 local terms energy: -158.349606 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -47.960 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: 366 Temperature: 1.050000 Total energy: -591.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013346 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.004 local terms energy: -164.114575 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.648 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -585.303875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414997 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.000 local terms energy: -157.702642 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528983 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.000 local terms energy: -151.124413 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -568.649785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088338 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.021 local terms energy: -158.039089 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -542.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587494 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.449 local terms energy: -133.748625 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -44.723 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -474.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484082 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.116 local terms energy: -119.118681 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -494.759735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475420 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.368 local terms energy: -125.639578 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.091327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159733 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.000 local terms energy: -165.766700 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417100 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -173.756482 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.169 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -588.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110610 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.019 local terms energy: -159.822728 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -597.996975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093903 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.022 local terms energy: -163.213696 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.148973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948037 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.004 local terms energy: -159.715571 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.044 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -569.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500974 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.041 local terms energy: -159.578808 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -549.910503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979516 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.123 local terms energy: -142.485828 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -567.708281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222738 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.002 local terms energy: -153.679884 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -488.686993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.686993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.479593 (E_RNA) where: Base-Base interactions energy: -359.301 where: short stacking energy: -126.491 Base-Backbone interact. energy: 2.782 local terms energy: -134.960782 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -493.058948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724481 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.634 local terms energy: -138.160789 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.940475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211129 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.400786 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.841 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: 368 Temperature: 0.950000 Total energy: -594.316833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664446 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.001 local terms energy: -159.342559 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.337647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528858 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.006 local terms energy: -166.469070 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -589.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753979 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.122 local terms energy: -158.116489 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.682106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845572 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.601803 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.468 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -575.959444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047667 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -150.161475 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -561.039664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532896 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.001 local terms energy: -150.206878 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.050 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -552.706464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423090 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.150 local terms energy: -141.559598 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.436 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -478.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114783 (E_RNA) where: Base-Base interactions energy: -356.194 where: short stacking energy: -125.202 Base-Backbone interact. energy: 1.626 local terms energy: -124.547111 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -482.412418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.271728 (E_RNA) where: Base-Base interactions energy: -351.638 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.982 local terms energy: -130.786627 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -605.641541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795449 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.893438 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.116 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149858 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.132375 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.525233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717682 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -169.902560 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -590.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532813 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.217 local terms energy: -165.731408 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -575.270205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370833 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.001 local terms energy: -147.137290 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.302 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.853239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232405 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.004 local terms energy: -157.609574 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.143466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.388308 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.006 local terms energy: -144.871003 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.180 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: 369 Temperature: 1.250000 Total energy: -561.439247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685701 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.004 local terms energy: -145.238467 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -490.126713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.126713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825240 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.375 local terms energy: -119.888210 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -35.793 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -499.902600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531935 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -136.710 Base-Backbone interact. energy: -1.300 local terms energy: -132.258740 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.721140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791225 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.021 local terms energy: -165.701067 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -591.201046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378965 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.398326 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -590.779158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855949 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.702589 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633743 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.432339 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -565.872479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194012 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.020 local terms energy: -147.281360 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.401 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -570.705089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917225 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.628 local terms energy: -146.101067 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -49.885 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -561.466635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741328 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.000 local terms energy: -149.104872 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -555.807193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173703 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.367 local terms energy: -149.117844 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -498.001302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354037 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -130.198 Base-Backbone interact. energy: 3.153 local terms energy: -139.968176 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -481.436074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.068298 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -128.688 Base-Backbone interact. energy: 7.749 local terms energy: -125.811742 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.622960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023761 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.323 local terms energy: -162.596854 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -590.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859007 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.000 local terms energy: -164.890884 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.794 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101809 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -159.710887 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.701 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: 371 Temperature: 1.050000 Total energy: -582.131730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248850 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.006 local terms energy: -153.526754 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -584.599773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087753 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.007 local terms energy: -164.992954 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -572.259429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.259429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532811 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.001 local terms energy: -153.572055 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.695 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191518 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.000 local terms energy: -153.443771 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -556.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405461 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -141.598965 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.234 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -494.548679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.548679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.827176 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -138.413 Base-Backbone interact. energy: 0.433 local terms energy: -137.127653 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -482.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974472 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.473 local terms energy: -126.532272 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.144409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599792 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.015 local terms energy: -158.863047 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -589.919043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021411 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -152.108419 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -584.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986867 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.006 local terms energy: -152.951504 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.197774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501794 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.371 local terms energy: -158.118607 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -573.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485905 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -154.952939 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -562.977244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249424 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.000 local terms energy: -152.168350 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902957 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.010 local terms energy: -142.079527 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.599 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -552.542654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147025 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.004 local terms energy: -154.512578 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -495.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.393814 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.700 local terms energy: -135.823675 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -472.754817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.789823 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.071 local terms energy: -110.503153 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114719 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.002 local terms energy: -171.935077 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -594.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347464 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.007 local terms energy: -157.794006 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.325 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: 373 Temperature: 1.000000 Total energy: -581.651796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913185 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.005 local terms energy: -153.094251 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.452 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.571587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804537 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.003 local terms energy: -148.659138 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.725103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197743 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -152.385063 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -571.048851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358990 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.041 local terms energy: -148.478901 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -556.959735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621752 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.002 local terms energy: -138.968125 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.362 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: 373 Temperature: 1.250000 Total energy: -553.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515037 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.150 local terms energy: -145.504284 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -479.423311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.423311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.891308 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.128 local terms energy: -121.155747 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -468.558550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.592773 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -120.598 Base-Backbone interact. energy: 4.993 local terms energy: -123.307989 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.617955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875403 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.575 local terms energy: -170.176635 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.744 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.788152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944475 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -166.102024 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -593.902144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201749 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.751256 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -581.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909238 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.005 local terms energy: -154.958256 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -574.970358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449971 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.000 local terms energy: -151.830456 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -567.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718721 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -148.898060 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.626791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.195586 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -152.169869 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.010 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.857186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.147230 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.025 local terms energy: -137.961207 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.209 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -493.678232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.531903 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.090 local terms energy: -129.470785 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.281 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -464.525242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.145964 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -129.967 Base-Backbone interact. energy: 0.160 local terms energy: -109.295232 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.023369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118095 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.245 local terms energy: -160.438120 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.890 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.400741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459491 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.575 local terms energy: -169.044033 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -50.227 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -610.977962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179504 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -170.164514 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -50.548 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -585.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084239 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.363 local terms energy: -157.750120 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.209476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209889 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.025 local terms energy: -158.812917 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.008163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347612 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.009 local terms energy: -159.493178 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.010 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -552.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726035 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.002 local terms energy: -143.435177 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.648095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098805 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.042 local terms energy: -143.516051 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.725 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -487.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103548 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.222 local terms energy: -125.533069 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -472.991052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.542370 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -129.607 Base-Backbone interact. energy: 3.437 local terms energy: -122.520846 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 6.551 (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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -598.430380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978117 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.003 local terms energy: -158.998099 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678066 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.001 local terms energy: -165.982401 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.461762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631871 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -163.083287 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.411736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548281 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.004 local terms energy: -153.843985 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.611 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -567.918646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331467 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.004 local terms energy: -150.778281 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -581.251901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632971 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.760390 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.488 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -569.258581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453275 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.005 local terms energy: -154.870692 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.381 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: 376 Temperature: 1.250000 Total energy: -554.533392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.768140 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.001 local terms energy: -140.641227 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -476.399801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.399801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534967 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.272 local terms energy: -118.364060 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -493.218322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.218322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190742 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -130.498 Base-Backbone interact. energy: 0.552 local terms energy: -133.291971 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.688726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801395 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.002 local terms energy: -167.183954 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -591.762316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178636 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -162.466577 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -591.920769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948212 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.043 local terms energy: -162.221598 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -576.985432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278231 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.005 local terms energy: -151.370066 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -585.783964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342145 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.157 local terms energy: -168.925986 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -573.917500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155718 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.006 local terms energy: -151.289556 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -567.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097827 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.008 local terms energy: -152.928535 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -570.279623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297299 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.170 local terms energy: -152.457309 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -492.928022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.850577 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -136.020 Base-Backbone interact. energy: 0.842 local terms energy: -128.572766 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -483.546263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.546263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.466992 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.205 local terms energy: -130.737403 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.480926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632193 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -170.565154 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -593.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001948 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.002 local terms energy: -159.337972 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -590.387906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515478 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.002 local terms energy: -159.866333 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -582.307544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622077 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.008 local terms energy: -159.082993 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.271 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655397 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -148.961139 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -577.503855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646234 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.000 local terms energy: -162.564296 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.429 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -550.349902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959859 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.011 local terms energy: -143.617331 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -561.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912480 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -150.599041 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.363 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -489.698197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.698197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.932679 (E_RNA) where: Base-Base interactions energy: -359.994 where: short stacking energy: -134.884 Base-Backbone interact. energy: -1.319 local terms energy: -130.619423 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -39.443 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -453.728274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.728274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933845 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -127.182 Base-Backbone interact. energy: 0.088 local terms energy: -114.360754 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.410693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.410693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581119 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -168.772571 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.036183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.036183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349405 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.027 local terms energy: -167.489670 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.990212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072101 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.290 local terms energy: -162.835066 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.336 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -577.330879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665677 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.008 local terms energy: -157.928170 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263856 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.002 local terms energy: -149.403561 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -559.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862734 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.004 local terms energy: -146.357510 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -559.448965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.501166 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.014 local terms energy: -149.019045 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -557.301984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495907 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.700817 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -482.344784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.344784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.128003 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -137.236 Base-Backbone interact. energy: 7.335 local terms energy: -115.088444 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.113 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -452.501130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.573710 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -118.277 Base-Backbone interact. energy: 0.454 local terms energy: -118.107456 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.249194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448111 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.002 local terms energy: -166.144434 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.329 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -597.853224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976022 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.000 local terms energy: -166.610389 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.139 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -589.325610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379067 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.799344 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -586.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545104 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.000 local terms energy: -157.212601 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.332 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.489105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.892508 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.291 local terms energy: -159.025566 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -572.497474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150554 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.248 local terms energy: -150.604618 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -554.843499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164753 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.008 local terms energy: -144.500851 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -557.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045894 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -153.439 Base-Backbone interact. energy: 0.866 local terms energy: -153.603857 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -451.430465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.430465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734006 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -118.298 Base-Backbone interact. energy: 2.360 local terms energy: -124.418445 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -483.227102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.097119 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -130.930 Base-Backbone interact. energy: -1.193 local terms energy: -130.833351 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -601.263113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418112 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.635 local terms energy: -164.537373 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -594.789304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083585 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.125 local terms energy: -165.112535 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.980630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334631 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.000 local terms energy: -167.271894 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -571.870599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.870599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243254 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.001 local terms energy: -145.776685 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.753398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065997 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.000 local terms energy: -156.559735 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.563 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -567.442796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.704480 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.030 local terms energy: -156.936967 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -566.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076396 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.298253 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -493.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.107164 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -123.833 Base-Backbone interact. energy: -1.363 local terms energy: -130.336236 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -550.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037922 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.001 local terms energy: -142.064560 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.499 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -487.624711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075540 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -123.713 Base-Backbone interact. energy: 0.298 local terms energy: -130.438595 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -33.224 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.484813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034117 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.000 local terms energy: -166.481107 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156947 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.001 local terms energy: -155.668099 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -583.968654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.968654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229557 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.344937 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.245126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454462 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.000 local terms energy: -154.305971 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -590.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877775 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.123 local terms energy: -162.198577 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364647 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.589157 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -552.395038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549200 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.043 local terms energy: -145.226711 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.632 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -488.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.734701 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.184 local terms energy: -140.215602 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -554.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389894 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.046 local terms energy: -138.486702 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -48.544 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -458.531361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.531361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762538 (E_RNA) where: Base-Base interactions energy: -346.804 where: short stacking energy: -130.294 Base-Backbone interact. energy: 1.399 local terms energy: -121.357149 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.120836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334601 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.005 local terms energy: -165.349296 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.440 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: 383 Temperature: 0.950000 Total energy: -595.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619511 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.710 local terms energy: -161.387956 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -588.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210649 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.000 local terms energy: -155.900123 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.561128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674311 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.004 local terms energy: -166.939200 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.113 (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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -586.654594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962765 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.124 local terms energy: -159.357177 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.224 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.194231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793764 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -150.703271 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.436908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652743 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.001 local terms energy: -140.095669 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -555.605214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022482 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -158.506 Base-Backbone interact. energy: 0.268 local terms energy: -148.558913 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -475.686491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.686491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.832061 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.211 local terms energy: -135.037175 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -474.010584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.445767 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.293 local terms energy: -118.462422 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048196 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.002 local terms energy: -164.684469 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.910947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131076 (E_RNA) where: Base-Base interactions energy: -443.705 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.769561 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.091007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.310325 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.780834 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.414 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568875 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.298 local terms energy: -161.378471 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -581.123602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.123602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626697 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.158 local terms energy: -152.612681 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -571.423877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469397 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.002 local terms energy: -158.655168 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -560.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489811 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.045 local terms energy: -142.408154 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -566.595362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973355 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.001 local terms energy: -152.089918 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.378 (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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -492.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.772427 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.266 local terms energy: -132.357761 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.764 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: 384 Temperature: 1.350000 Total energy: -454.322067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.322067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.996187 (E_RNA) where: Base-Base interactions energy: -331.661 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.364 local terms energy: -123.971198 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.385388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531746 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.043 local terms energy: -167.553647 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -594.293022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438634 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.172 local terms energy: -160.614809 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669082 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.003 local terms energy: -157.197553 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -579.360223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716954 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.003 local terms energy: -154.648069 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -577.763192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903520 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.051 local terms energy: -148.558246 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -560.009536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221828 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.008 local terms energy: -152.946511 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.325 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -565.372096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739709 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.635 local terms energy: -146.306649 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.776 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -552.685076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088761 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.001 local terms energy: -145.011321 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.725416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.676860 (E_RNA) where: Base-Base interactions energy: -354.904 where: short stacking energy: -137.365 Base-Backbone interact. energy: 0.855 local terms energy: -135.628323 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -458.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.940852 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -132.490 Base-Backbone interact. energy: -1.372 local terms energy: -105.059401 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.007246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076685 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.003 local terms energy: -162.310640 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.309178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905941 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.652633 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -592.231248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512126 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -156.678806 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -582.898243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570106 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.010 local terms energy: -153.338009 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -567.600186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999947 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.137 local terms energy: -147.680759 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -584.118638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184133 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.888888 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -569.360364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559520 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.006 local terms energy: -149.656849 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.177 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -555.127290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693540 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.157 local terms energy: -145.481676 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -491.075103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812610 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -131.068 Base-Backbone interact. energy: 2.977 local terms energy: -122.043349 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -455.795906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102850 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -128.864 Base-Backbone interact. energy: 0.848 local terms energy: -125.593421 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -601.196705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468350 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.001 local terms energy: -170.892072 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.788682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283451 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -165.107485 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -582.041150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392857 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.011 local terms energy: -162.836698 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.885348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187881 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.001 local terms energy: -158.759206 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.133 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -577.960791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158169 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -163.904050 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -574.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705487 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.005 local terms energy: -162.770901 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -563.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479943 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.002 local terms energy: -142.957672 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -571.213188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567574 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.005 local terms energy: -150.204623 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.964 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -504.322996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563517 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -130.727 Base-Backbone interact. energy: -0.131 local terms energy: -124.971378 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -34.962 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -467.895033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.592976 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -126.989 Base-Backbone interact. energy: 2.819 local terms energy: -126.364212 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.824688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040279 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.248527 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.953 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: 388 Temperature: 0.950000 Total energy: -602.589663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647340 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.003 local terms energy: -167.624025 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.224251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478278 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.125 local terms energy: -155.848027 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.576 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -573.346979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701109 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.050 local terms energy: -157.848946 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -587.088813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324087 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -163.026 Base-Backbone interact. energy: 0.216 local terms energy: -158.461262 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.478 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -588.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377253 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -163.010 Base-Backbone interact. energy: 0.272 local terms energy: -157.052960 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.321704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627577 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.004 local terms energy: -148.577288 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.950 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -551.648022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168182 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.004 local terms energy: -142.163632 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -473.453653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.453653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940518 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.515 local terms energy: -121.540131 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -471.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663206 (E_RNA) where: Base-Base interactions energy: -345.136 where: short stacking energy: -126.627 Base-Backbone interact. energy: 3.006 local terms energy: -130.533667 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.462 (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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -602.006836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042862 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.004 local terms energy: -167.582794 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -593.486549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702370 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.002 local terms energy: -155.783678 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.922 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560380 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -158.291623 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -574.537238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565913 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.125 local terms energy: -146.503244 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -571.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586907 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.396 local terms energy: -153.537832 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.745943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116131 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.003 local terms energy: -151.571282 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153917 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.022 local terms energy: -157.334075 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -558.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391694 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.042 local terms energy: -147.153036 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -495.473007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186248 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -138.971 Base-Backbone interact. energy: 1.874 local terms energy: -130.691157 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -471.681690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.681690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819790 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.432 local terms energy: -124.149380 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562466 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.477 local terms energy: -166.622633 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -596.996132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145343 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.038 local terms energy: -162.188338 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.965845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360860 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.002 local terms energy: -156.578658 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.926 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -576.446297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663065 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.013 local terms energy: -155.714322 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.595 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603454 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.239 local terms energy: -156.024269 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -51.367 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -554.276873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542094 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.242 local terms energy: -132.766369 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.153 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -573.458345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.867102 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -145.858179 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -546.621072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.621072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012180 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.002 local terms energy: -139.106486 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -497.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035427 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.165 local terms energy: -142.399667 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -38.424 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -498.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200194 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.696 local terms energy: -130.988930 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.974944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134470 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.000 local terms energy: -174.314576 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.596862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910124 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -168.402248 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -597.458643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.722045 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.390199 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -582.456692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593848 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.004 local terms energy: -158.993089 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.229 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -578.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142805 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -158.647812 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -578.977353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870385 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.289 local terms energy: -158.389793 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.309946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640599 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.198 local terms energy: -142.650972 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.034 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -553.067623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300838 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.042 local terms energy: -147.100824 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -52.040 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -490.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397930 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.267 local terms energy: -122.168912 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.327 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -482.192440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632215 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -126.750 Base-Backbone interact. energy: 0.853 local terms energy: -129.533967 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 1.440 (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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -606.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836548 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -165.604134 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.307 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: 392 Temperature: 0.950000 Total energy: -592.336015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600095 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.002 local terms energy: -165.507894 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.496 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -586.921350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986091 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.043 local terms energy: -162.564892 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.428 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -589.490065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582105 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -162.615911 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.733 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -578.747174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241932 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -153.835775 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.896202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978178 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.211 local terms energy: -152.230992 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.405 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -564.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583386 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.005 local terms energy: -153.367355 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.637 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: 392 Temperature: 1.250000 Total energy: -556.620799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970572 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.094 local terms energy: -141.813431 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -48.347 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -484.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634496 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -126.691 Base-Backbone interact. energy: 0.957 local terms energy: -137.078254 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.931 (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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -477.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317613 (E_RNA) where: Base-Base interactions energy: -342.996 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.264 local terms energy: -136.057763 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.096149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.096149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274688 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.006 local terms energy: -166.297838 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291335 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.165 local terms energy: -158.007854 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633830 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.817774 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -586.674210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091970 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.037 local terms energy: -158.651437 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -573.948005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303506 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.145 local terms energy: -155.052093 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.367 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -570.631580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714737 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.002 local terms energy: -152.855573 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -562.420969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686323 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.004 local terms energy: -153.783037 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -554.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889015 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.025 local terms energy: -150.949224 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.583 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: 393 Temperature: 1.300000 Total energy: -469.433184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.170973 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -130.229 Base-Backbone interact. energy: 1.107 local terms energy: -109.044570 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -477.586963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612580 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -123.390 Base-Backbone interact. energy: 3.552 local terms energy: -138.489468 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.670 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.151649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285691 (E_RNA) where: Base-Base interactions energy: -447.056 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.240 local terms energy: -158.992065 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -583.425082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601907 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.005 local terms energy: -149.126422 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -589.022858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151783 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -159.309825 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.397 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -577.261322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536748 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.003 local terms energy: -156.730345 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.857912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226065 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.878972 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -561.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821120 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.001 local terms energy: -147.451333 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.818 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -562.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520640 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.002 local terms energy: -148.781883 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229896 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.013 local terms energy: -151.914406 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.549 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -502.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.640574 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -141.594 Base-Backbone interact. energy: 6.050 local terms energy: -123.825689 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.956 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413573 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.701 local terms energy: -122.973697 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -36.416 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.702507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.733831 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.001 local terms energy: -163.561002 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.829108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942691 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.003 local terms energy: -161.002635 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.808 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -583.393826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.604560 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.007 local terms energy: -146.298156 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -581.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100910 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.173933 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.699 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846401 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.043 local terms energy: -157.010579 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -558.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482478 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.022 local terms energy: -146.773097 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -554.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444764 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.157 local terms energy: -144.359316 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.103 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -497.471279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572334 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.485 local terms energy: -131.480021 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -552.906959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601013 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.490 local terms energy: -150.216359 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -465.553200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019747 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -136.151 Base-Backbone interact. energy: 5.449 local terms energy: -111.911038 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.078084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175109 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.000 local terms energy: -170.239962 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.794121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887841 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.004 local terms energy: -163.079139 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -588.024618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224576 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -149.588801 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -584.159855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379923 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.000 local terms energy: -149.203533 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -566.670473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.019990 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.000 local terms energy: -148.790827 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -568.141572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432321 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.004 local terms energy: -152.475274 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -560.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831240 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.005 local terms energy: -145.194427 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -516.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181394 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.167 local terms energy: -133.179381 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.126 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: 396 Temperature: 1.300000 Total energy: -548.450200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646151 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.453 local terms energy: -151.189648 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -461.549729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.549729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.901153 (E_RNA) where: Base-Base interactions energy: -345.220 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.104 local terms energy: -118.577041 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -35.936 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -605.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277555 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -166.462024 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -607.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675068 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.008 local terms energy: -168.042535 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.705 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -594.499435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876039 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.002 local terms energy: -151.105703 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.321 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -574.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543916 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.036 local terms energy: -155.113119 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -589.918589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212028 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.004 local terms energy: -161.544061 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.293 (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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -573.278588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551779 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.041 local terms energy: -152.733434 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.913 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -549.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363075 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.009 local terms energy: -143.568718 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -570.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420569 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -149.571197 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.895 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -497.816427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528254 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -134.300 Base-Backbone interact. energy: -1.104 local terms energy: -125.970846 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -482.215458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.215458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614226 (E_RNA) where: Base-Base interactions energy: -368.435 where: short stacking energy: -136.757 Base-Backbone interact. energy: 0.154 local terms energy: -116.332983 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.308178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393783 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.003 local terms energy: -164.765451 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508694 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.002 local terms energy: -162.251986 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.572 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295119 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.949 local terms energy: -163.400897 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -584.577404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849965 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -149.933021 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.390 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.560930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883246 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.002 local terms energy: -155.321494 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.875 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -569.299266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988647 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.002 local terms energy: -146.061901 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.146 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -576.398117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800455 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.002 local terms energy: -155.303941 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.551 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -544.159620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069843 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.055 local terms energy: -134.748067 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -488.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.224931 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -132.510 Base-Backbone interact. energy: 1.909 local terms energy: -127.205331 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -37.048 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -493.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019334 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.262 local terms energy: -125.479050 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -33.378 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294194 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.002 local terms energy: -165.094899 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -598.914676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122656 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.003 local terms energy: -163.839520 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -590.152779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387181 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -159.745793 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.437 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.689608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164653 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.289 local terms energy: -158.853679 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -577.527096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890495 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -154.029826 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.106 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.164340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401566 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.005 local terms energy: -150.544380 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.237 (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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.634133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311960 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.123 local terms energy: -146.352087 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.844433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163400 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.010 local terms energy: -139.640536 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -502.340883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.625078 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.762 local terms energy: -139.496065 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037749 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -129.186 Base-Backbone interact. energy: 0.241 local terms energy: -134.880131 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.758902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.806610 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.002 local terms energy: -166.465348 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -593.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.401982 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.003 local terms energy: -164.625537 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -585.120038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526303 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.000 local terms energy: -162.804568 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548884 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.042 local terms energy: -158.442747 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.127 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.447767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788845 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.001 local terms energy: -151.313745 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -578.168593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476438 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -153.408358 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.580990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037131 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.043 local terms energy: -151.179111 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.467 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -546.761629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.761629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038049 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.004 local terms energy: -148.792200 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.345 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -494.113875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.113875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014791 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.088 local terms energy: -129.037632 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -449.005358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.005358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.292086 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.410 local terms energy: -109.041232 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.093387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422699 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -167.027505 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.835 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.200429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.402820 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -160.606183 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.850673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.280740 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.049954 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.975 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -589.234001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426222 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -160.428425 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.686969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914171 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.620645 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.636 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: 401 Temperature: 1.150000 Total energy: -573.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298227 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.001 local terms energy: -148.777698 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -567.575919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758007 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.005 local terms energy: -150.543412 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.048 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -563.285828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133647 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.043 local terms energy: -150.752049 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -490.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.834421 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.169 local terms energy: -140.758649 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -477.378240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837805 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.705 local terms energy: -128.854846 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.926403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233053 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.470465 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -597.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863889 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -168.940 Base-Backbone interact. energy: 0.285 local terms energy: -161.056541 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -599.983265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310105 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.041 local terms energy: -162.672707 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.327 (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: 402 Temperature: 1.050000 Total energy: -585.655580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805436 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.007 local terms energy: -152.392099 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.951 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -559.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210080 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.009 local terms energy: -144.032945 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -572.564422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786429 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.003 local terms energy: -147.393028 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -570.958785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361369 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.000 local terms energy: -151.896362 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -560.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554278 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.130 local terms energy: -142.735880 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.363 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -511.163374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.965401 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -135.825 Base-Backbone interact. energy: -1.175 local terms energy: -141.995938 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -495.665261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.665261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034783 (E_RNA) where: Base-Base interactions energy: -365.712 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.405 local terms energy: -130.918003 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.972790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.972790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243077 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.041 local terms energy: -164.643927 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.457453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600615 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -161.305 Base-Backbone interact. energy: 0.254 local terms energy: -174.069377 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.278964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333362 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.000 local terms energy: -162.308691 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -575.443994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060803 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.123 local terms energy: -152.411617 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -573.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012977 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -154.135536 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234386 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.005 local terms energy: -162.767470 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.883542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162249 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.012 local terms energy: -147.544982 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -51.418 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -502.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176486 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -133.531 Base-Backbone interact. energy: -1.216 local terms energy: -139.138563 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -565.111945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752045 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.281 local terms energy: -150.521710 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.400 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -495.619969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302461 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -138.052 Base-Backbone interact. energy: 0.113 local terms energy: -120.703715 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -616.506944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.506944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.749224 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.000 local terms energy: -172.631579 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -606.071255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243524 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.004 local terms energy: -168.225621 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -577.097813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274949 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.044 local terms energy: -142.329573 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -582.567306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930579 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.045 local terms energy: -158.991168 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.315387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834346 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.002 local terms energy: -153.521224 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -48.229 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.859050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058882 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.213 local terms energy: -147.173992 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.625144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.755088 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.008 local terms energy: -142.604244 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.550 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: 404 Temperature: 1.250000 Total energy: -511.011874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680597 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.796 local terms energy: -128.923823 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -570.827772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161090 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.120 local terms energy: -151.701942 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.717 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -499.044652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.044652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690255 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -134.213 Base-Backbone interact. energy: 3.140 local terms energy: -118.535171 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -37.343 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256003 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.041 local terms energy: -163.239053 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -47.509 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -583.596165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.596165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795901 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.037 local terms energy: -147.840891 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.338 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -595.033235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261485 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.638448 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.841 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: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.401986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719813 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.008 local terms energy: -150.223327 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.190381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476651 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.000 local terms energy: -146.812254 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -575.633239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745560 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.000 local terms energy: -143.098317 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.637 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: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -571.863503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151964 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.123 local terms energy: -155.925878 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -50.725 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -556.526004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096944 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.044 local terms energy: -150.919901 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.349 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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -495.146230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567521 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -133.854 Base-Backbone interact. energy: -1.609 local terms energy: -133.028524 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -475.653476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.653476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810683 (E_RNA) where: Base-Base interactions energy: -354.359 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.774 local terms energy: -125.226364 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 3.157 (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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.450595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728248 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -172.064013 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949911 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -162.030204 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140039 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.268072 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.209 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909989 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.313299 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.509 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -576.563883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697199 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.002 local terms energy: -156.511440 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.617 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -568.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696946 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.001 local terms energy: -147.892326 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -559.480543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082771 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.001 local terms energy: -152.935208 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.290327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266523 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.006 local terms energy: -151.728298 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -496.685086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.943576 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.299 local terms energy: -121.869108 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -469.383365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.383365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203858 (E_RNA) where: Base-Base interactions energy: -343.441 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.333 local terms energy: -134.391274 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -603.596519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.596519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063877 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.002 local terms energy: -166.677375 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -592.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211717 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.020 local terms energy: -164.218044 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -591.152869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528677 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.226051 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.522 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -584.428711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692416 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.006 local terms energy: -160.142066 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.974 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: 407 Temperature: 1.100000 Total energy: -584.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306630 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -159.693412 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -565.170439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775830 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -160.372 Base-Backbone interact. energy: 0.168 local terms energy: -151.221650 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -566.164195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.607257 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -156.057027 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -566.436685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889242 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.514762 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -490.380933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.671367 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -126.876 Base-Backbone interact. energy: 0.315 local terms energy: -124.313410 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -483.379580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495170 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -129.257 Base-Backbone interact. energy: 0.895 local terms energy: -131.779808 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.331529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851198 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.293 local terms energy: -169.717736 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500246 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.238 local terms energy: -164.817446 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -588.703339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069971 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -163.239034 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -576.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534174 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.526256 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -572.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080219 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.004 local terms energy: -149.527464 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -571.587622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828384 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.004 local terms energy: -152.773155 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.110 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: 408 Temperature: 1.200000 Total energy: -569.902670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259481 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.004 local terms energy: -150.135745 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.123 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -557.526909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672712 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -162.028 Base-Backbone interact. energy: 1.313 local terms energy: -137.512265 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -487.068402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920339 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -139.366 Base-Backbone interact. energy: 5.284 local terms energy: -124.903204 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -491.925507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644680 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -143.107 Base-Backbone interact. energy: 0.796 local terms energy: -120.550826 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.819449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.819449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.980502 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.007 local terms energy: -170.869457 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -595.301904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453727 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.243 local terms energy: -158.493525 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.370709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037652 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.001 local terms energy: -160.386969 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.797 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.140871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173740 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.241 local terms energy: -152.574876 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.560195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.807740 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -147.076232 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.736 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: 409 Temperature: 1.150000 Total energy: -574.401695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537535 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.192220 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.399 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -559.987543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600707 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -162.221 Base-Backbone interact. energy: 0.429 local terms energy: -147.670259 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -570.957093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328696 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.004 local terms energy: -148.753188 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.911 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -501.063881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.063881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273684 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -134.795 Base-Backbone interact. energy: 2.669 local terms energy: -135.232045 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -468.216190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377315 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -133.605 Base-Backbone interact. energy: 3.371 local terms energy: -129.630342 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -598.601612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685671 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.122 local terms energy: -157.079760 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.092437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453053 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -160.941357 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -586.193378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446488 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.003 local terms energy: -154.078518 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.374706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537091 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.013 local terms energy: -149.324106 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.470 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -577.470845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797360 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -157.784698 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.673 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -564.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448683 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.042 local terms energy: -151.122349 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.932735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188081 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.002 local terms energy: -147.560707 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.997 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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -560.751708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.225974 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -155.057 Base-Backbone interact. energy: 1.527 local terms energy: -146.713681 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.265 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: 410 Temperature: 1.300000 Total energy: -496.229596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890429 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.089 local terms energy: -126.105370 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -464.692264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118901 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.108 local terms energy: -121.177004 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.492048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.492048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632574 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.005 local terms energy: -169.609514 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -590.433745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521555 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.158 local terms energy: -158.128382 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -600.743832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002670 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.005 local terms energy: -167.878447 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -580.312876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694688 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.009 local terms energy: -158.212671 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -577.520436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007099 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.124 local terms energy: -160.372878 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.737093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242973 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.087901 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.861163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048147 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.051 local terms energy: -150.511054 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -496.144949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.144949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774804 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -138.910 Base-Backbone interact. energy: -1.635 local terms energy: -139.080378 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -550.879815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154499 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.581 local terms energy: -145.497434 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.568 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -474.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588780 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -130.433 Base-Backbone interact. energy: 2.730 local terms energy: -110.381080 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -32.934 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.496094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551522 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.002 local terms energy: -160.256974 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970056 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -162.648 Base-Backbone interact. energy: 1.692 local terms energy: -173.674871 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.551 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -594.264130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469985 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.009 local terms energy: -163.323008 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.243219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423381 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.006 local terms energy: -157.817305 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.656 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -584.107440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366154 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -152.175300 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.405290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548879 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.644476 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -508.586189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162553 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -138.573 Base-Backbone interact. energy: 4.981 local terms energy: -127.581729 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -39.113 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -555.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272678 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.124 local terms energy: -154.519010 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -489.837063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167699 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.309 local terms energy: -131.647420 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 2.331 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -532.874119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428233 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.007 local terms energy: -136.644502 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720447 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.000 local terms energy: -171.245867 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526016 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.007 local terms energy: -169.808384 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.436 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818001 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.000 local terms energy: -161.664711 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -49.287 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318009 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.024727 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.069770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108982 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.000 local terms energy: -161.545212 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -571.823482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414689 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.000 local terms energy: -149.448813 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -504.559610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097257 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.441 local terms energy: -125.949386 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -553.249585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471611 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.264063 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -491.998306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.998306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275725 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -128.844 Base-Backbone interact. energy: -1.284 local terms energy: -132.561176 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.211 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -542.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064642 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.258 local terms energy: -146.842334 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -597.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694873 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -161.529521 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -600.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851843 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.007 local terms energy: -162.536781 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.234363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925735 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.290 local terms energy: -162.316119 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -588.021344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474394 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.123 local terms energy: -161.622027 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.481080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487588 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.004 local terms energy: -155.699600 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981531 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.001 local terms energy: -158.368473 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -50.183 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -580.501609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686072 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.042 local terms energy: -160.574938 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -496.490498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.490498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.999942 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -138.182 Base-Backbone interact. energy: 2.353 local terms energy: -121.911672 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -549.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287438 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -153.579 Base-Backbone interact. energy: 0.117 local terms energy: -140.372911 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -491.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416823 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.964 local terms energy: -125.612695 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -39.453 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109792 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.005 local terms energy: -170.924560 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -600.049477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259517 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.817616 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -52.397 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.458607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033518 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -159.839329 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495744 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.010 local terms energy: -161.184219 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -576.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502804 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.003 local terms energy: -148.605376 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304559 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.002 local terms energy: -144.825567 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -574.629620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888772 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.006 local terms energy: -162.490757 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -52.187 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: 415 Temperature: 1.250000 Total energy: -559.827417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431681 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.001 local terms energy: -149.421887 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -502.160652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.160652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194544 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -135.930 Base-Backbone interact. energy: 2.056 local terms energy: -126.015644 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -37.195 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -487.391257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.391257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132410 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -121.409 Base-Backbone interact. energy: 0.524 local terms energy: -134.105973 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -35.073 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -600.855796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985856 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.000 local terms energy: -162.513499 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758921 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.003 local terms energy: -166.526456 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -586.525964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578033 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -162.443276 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -584.198442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671161 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.005 local terms energy: -155.492433 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.119684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568057 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.004 local terms energy: -150.398163 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.004 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: 416 Temperature: 1.150000 Total energy: -574.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930429 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.043 local terms energy: -153.732564 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -561.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659174 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.001 local terms energy: -147.472292 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.172 (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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -558.701690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914183 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.006 local terms energy: -145.958969 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.679 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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -479.999079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.999079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791852 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.673 local terms energy: -135.285452 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -504.195673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.195673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328224 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -134.834 Base-Backbone interact. energy: 0.843 local terms energy: -138.136134 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.531111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674337 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.001 local terms energy: -162.534037 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -585.924367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187347 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -167.663 Base-Backbone interact. energy: 1.999 local terms energy: -153.001747 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.436 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: 417 Temperature: 1.000000 Total energy: -581.751059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855448 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.003 local terms energy: -159.547742 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.146 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.241480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298677 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.003 local terms energy: -168.225650 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -578.582208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156654 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.002 local terms energy: -152.972285 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.763 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704669 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.001 local terms energy: -141.914963 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.572 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -560.893938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260007 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.001 local terms energy: -150.166268 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -561.244140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.770884 (E_RNA) where: Base-Base interactions energy: -410.566 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.004 local terms energy: -151.200113 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -471.256171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.295648 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.915 local terms energy: -115.978483 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -478.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739721 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.557 local terms energy: -124.178791 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.243541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417471 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.003 local terms energy: -166.304906 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.308397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684145 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.077 local terms energy: -155.729150 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.236556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570245 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.004 local terms energy: -160.554710 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.731126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963354 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.122 local terms energy: -156.866267 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -583.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968225 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -166.422648 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -581.892382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308302 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.395 local terms energy: -155.331694 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.060 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -561.786419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103952 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.041 local terms energy: -143.998860 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -547.573853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029938 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.002 local terms energy: -146.780905 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -481.439062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172296 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -132.498 Base-Backbone interact. energy: 1.170 local terms energy: -134.257392 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -476.370907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.370907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196528 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -129.064 Base-Backbone interact. energy: -1.000 local terms energy: -120.969205 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -39.239 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.935513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.935513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169880 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.001 local terms energy: -173.261689 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -601.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611834 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.002 local terms energy: -160.900662 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -588.769536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.974211 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.283 local terms energy: -159.901049 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.522 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: 419 Temperature: 1.050000 Total energy: -588.873337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324426 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -161.344734 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.777390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940409 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.294 local terms energy: -151.646344 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.388 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.359535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.641091 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.007 local terms energy: -155.988369 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.880 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -565.624240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133245 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.000 local terms energy: -151.375725 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -555.267108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559528 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.002 local terms energy: -137.848580 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -478.663085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.690795 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -132.495 Base-Backbone interact. energy: -1.657 local terms energy: -125.963472 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -493.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971822 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -130.408 Base-Backbone interact. energy: 0.011 local terms energy: -132.678294 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -603.750006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.959355 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.002 local terms energy: -160.051499 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -592.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228202 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.003 local terms energy: -157.235331 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -590.320306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461840 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -162.474413 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.463340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526633 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.039 local terms energy: -157.363935 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.612 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750955 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -151.058276 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.614 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -575.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578500 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -158.995 Base-Backbone interact. energy: 0.001 local terms energy: -152.961804 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.037 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: 420 Temperature: 1.200000 Total energy: -565.008532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102081 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -157.194 Base-Backbone interact. energy: -1.148 local terms energy: -155.220956 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -551.105075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.372019 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.122 local terms energy: -141.833667 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -45.300 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -497.564972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.248644 (E_RNA) where: Base-Base interactions energy: -372.844 where: short stacking energy: -143.654 Base-Backbone interact. energy: 2.578 local terms energy: -128.982784 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -475.502263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353136 (E_RNA) where: Base-Base interactions energy: -360.178 where: short stacking energy: -126.183 Base-Backbone interact. energy: 1.372 local terms energy: -117.547618 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -599.731426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902556 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.002 local terms energy: -162.022205 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -599.440385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546810 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.124 local terms energy: -159.916135 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.153 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.692323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747082 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.159 local terms energy: -167.173198 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.732146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016959 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.000 local terms energy: -160.353138 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -52.116 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: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -565.404880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724437 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.002 local terms energy: -150.459966 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.737800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794253 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.003 local terms energy: -162.934548 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -51.008 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.701013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782221 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.005 local terms energy: -151.348481 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.515 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -539.975804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817658 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.009 local terms energy: -139.558566 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.311 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -496.562940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081365 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.638 local terms energy: -128.968814 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -494.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.779815 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.853 local terms energy: -125.211056 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -600.369133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563379 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -163.890862 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -608.252426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358168 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.002 local terms energy: -165.704993 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.970 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.242773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627181 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.005 local terms energy: -168.992428 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -594.558743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762382 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.000 local terms energy: -166.064985 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.885811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281041 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.003 local terms energy: -158.439138 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.725 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -574.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873226 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.004 local terms energy: -149.014599 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.084 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -561.431812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646767 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -155.743 Base-Backbone interact. energy: 1.027 local terms energy: -148.907596 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -553.091906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264930 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.004 local terms energy: -151.122326 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -495.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880349 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -147.211 Base-Backbone interact. energy: 1.847 local terms energy: -121.346417 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -511.193365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794684 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -144.986 Base-Backbone interact. energy: 0.128 local terms energy: -126.740577 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -603.785445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785445 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -164.081578 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -599.069237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219683 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.000 local terms energy: -164.729883 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.613582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907667 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.007 local terms energy: -163.832053 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.057 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.787628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915165 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.476257 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.580958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726348 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.003 local terms energy: -153.880907 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647245 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -159.814 Base-Backbone interact. energy: 0.598 local terms energy: -146.232620 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -556.364577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675238 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.213 local terms energy: -145.291201 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.442828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797836 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.159 local terms energy: -147.083259 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -487.300859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610503 (E_RNA) where: Base-Base interactions energy: -371.734 where: short stacking energy: -142.572 Base-Backbone interact. energy: -1.493 local terms energy: -121.416403 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -494.106700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.106700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141131 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -130.202 Base-Backbone interact. energy: 1.325 local terms energy: -141.087201 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -609.379148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552545 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -171.905984 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.439752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704918 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.315 local terms energy: -167.620213 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.552740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746552 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.000 local terms energy: -166.107301 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -590.661507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736829 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.005 local terms energy: -160.424439 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -565.441964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717294 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.282 local terms energy: -149.861259 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -567.376812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739041 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.042 local terms energy: -145.257017 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.746 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -561.795093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908333 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.470 local terms energy: -138.026280 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -45.412 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -564.659412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075822 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.023 local terms energy: -145.123601 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -51.265 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: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -483.945378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.945378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804898 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.711 local terms energy: -122.237928 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 3.860 (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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -482.039450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.039450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984123 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -130.164 Base-Backbone interact. energy: 1.021 local terms energy: -111.117478 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -603.891777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122509 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.001 local terms energy: -164.391487 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -588.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586911 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.001 local terms energy: -167.516165 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.266 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -591.575988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766107 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -158.893616 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822396 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.000 local terms energy: -151.746400 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.837 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -549.198677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502683 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.143 local terms energy: -142.657444 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -567.254608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447158 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.024 local terms energy: -151.102287 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -560.209760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690642 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.180 local terms energy: -147.186880 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -551.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271665 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.190 local terms energy: -151.054180 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.751 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: 425 Temperature: 1.300000 Total energy: -494.461892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665634 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.759 local terms energy: -123.216663 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -511.139440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447377 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.110 local terms energy: -128.700861 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -602.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340604 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.048 local terms energy: -163.028866 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.765017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894277 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -168.555 Base-Backbone interact. energy: 0.513 local terms energy: -168.161737 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.323505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494353 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.006 local terms energy: -165.524031 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.669 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: 426 Temperature: 1.050000 Total energy: -588.993316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520023 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -166.216582 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -569.439867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809370 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.002 local terms energy: -149.506214 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -571.313125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585829 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.005 local terms energy: -146.920352 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -565.622084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768416 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -159.351 Base-Backbone interact. energy: 0.130 local terms energy: -152.042332 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.430 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -539.248357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900532 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.252 local terms energy: -133.698493 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -47.145 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -510.470498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479824 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -134.042 Base-Backbone interact. energy: 1.732 local terms energy: -150.520894 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -500.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907093 (E_RNA) where: Base-Base interactions energy: -368.876 where: short stacking energy: -139.223 Base-Backbone interact. energy: 0.037 local terms energy: -132.067839 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.051424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189652 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.041 local terms energy: -169.852966 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.040480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383634 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.578 local terms energy: -168.953396 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -587.602276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826870 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.002 local terms energy: -158.631516 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.161685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400630 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.002 local terms energy: -146.393623 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -575.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969966 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.852539 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.161316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349843 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.004 local terms energy: -153.937727 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -47.841 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: 427 Temperature: 1.200000 Total energy: -568.607039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636510 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.051 local terms energy: -147.823135 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -555.793322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529933 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.004 local terms energy: -144.628674 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -498.830328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438997 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -143.341 Base-Backbone interact. energy: 1.187 local terms energy: -130.885320 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.243 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -490.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469154 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -127.701 Base-Backbone interact. energy: 3.092 local terms energy: -130.251480 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043442 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -165.316900 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450791 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.122 local terms energy: -168.978036 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.822524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097842 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.012 local terms energy: -163.287869 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -593.353570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529537 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -151.739717 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -577.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636775 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.002 local terms energy: -155.675540 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -572.427128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553049 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.001 local terms energy: -142.962996 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -555.037339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270417 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.001 local terms energy: -147.116432 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.449 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433547 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.018 local terms energy: -143.729380 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -46.980 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -483.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923137 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -129.923 Base-Backbone interact. energy: 5.251 local terms energy: -140.165605 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.841 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -482.145474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750304 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -137.728 Base-Backbone interact. energy: 3.099 local terms energy: -109.850052 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -601.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559054 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.006 local terms energy: -163.023699 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -595.009376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359770 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.003 local terms energy: -169.372400 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.653 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.728064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973418 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.002 local terms energy: -161.556379 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.264 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: 429 Temperature: 1.050000 Total energy: -588.696209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171209 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.005 local terms energy: -165.474785 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.652483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766115 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -162.023 Base-Backbone interact. energy: 0.744 local terms energy: -151.227999 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -561.421386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646491 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.025 local terms energy: -140.540221 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -47.501 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -577.809519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140239 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.270455 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.249 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -498.393506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.393506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.973702 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.702 local terms energy: -130.376553 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 2.580 (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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -548.645147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132424 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.001 local terms energy: -152.616554 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -473.413677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.413677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.176092 (E_RNA) where: Base-Base interactions energy: -343.674 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.353 local terms energy: -133.148691 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -595.707172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798889 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.124 local terms energy: -156.459252 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -602.421280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852681 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.004 local terms energy: -168.443882 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -592.482323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771216 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.003 local terms energy: -155.440782 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -48.289 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -584.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949564 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.004 local terms energy: -158.657670 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.639 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -567.871612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212971 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.013 local terms energy: -148.171079 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -559.625686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761527 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.104 local terms energy: -150.559877 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.017 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -560.596818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043540 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -147.136065 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -498.984634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.984634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.389093 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -133.467 Base-Backbone interact. energy: -1.287 local terms energy: -129.371089 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -544.976788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138368 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.163 local terms energy: -143.873040 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -488.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008732 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -134.758 Base-Backbone interact. energy: 5.562 local terms energy: -126.026630 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.612 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744562 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.002 local terms energy: -168.474649 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.869789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082153 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -154.891592 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -586.708699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905924 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.032643 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.682 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -592.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291827 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -169.435 Base-Backbone interact. energy: 0.705 local terms energy: -156.733903 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -570.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694307 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.002 local terms energy: -152.683129 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807932 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.023 local terms energy: -147.950847 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -47.484 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -559.155613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363084 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.004 local terms energy: -140.257878 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -558.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777476 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.031 local terms energy: -139.570123 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.396 (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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -507.195630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988318 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.224 local terms energy: -124.018515 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -38.102 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: 431 Temperature: 1.350000 Total energy: -478.086915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.083264 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -130.698 Base-Backbone interact. energy: -0.727 local terms energy: -121.113269 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -598.449358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.449358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717221 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.011 local terms energy: -160.565740 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.287301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477144 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.238 local terms energy: -166.379456 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -594.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287092 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.899429 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.699787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718948 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -159.610052 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -582.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970291 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.002 local terms energy: -164.843372 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -49.313 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -571.822228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215865 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -155.878 Base-Backbone interact. energy: 0.367 local terms energy: -157.048563 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -562.310099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728990 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.215 local terms energy: -157.355933 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -561.666805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959672 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.005 local terms energy: -149.091718 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -499.728500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.551085 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.988 local terms energy: -128.907698 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -479.840519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.840519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414930 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.654 local terms energy: -124.584596 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -595.784173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942446 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.002 local terms energy: -156.385717 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -590.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036408 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.001 local terms energy: -161.469522 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -587.626631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084235 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.000 local terms energy: -160.337942 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -586.442780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945669 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.004 local terms energy: -166.891160 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.730139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324478 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.003 local terms energy: -150.662402 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -572.872078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933542 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.001 local terms energy: -152.120192 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -565.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450431 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.014 local terms energy: -155.455821 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.137 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -555.091832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662095 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.011 local terms energy: -147.341058 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -491.097937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679814 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -140.477 Base-Backbone interact. energy: 3.971 local terms energy: -129.241167 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -471.055658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138341 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -128.835 Base-Backbone interact. energy: 0.415 local terms energy: -120.201807 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -35.066 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -594.410607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458723 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.006 local terms energy: -153.004871 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -598.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786409 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.165 local terms energy: -162.117084 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -583.623445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005669 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.001 local terms energy: -159.783329 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -579.648073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174616 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.001 local terms energy: -150.572893 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -583.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616816 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.885471 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -578.618400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931182 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -152.602734 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.460712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100145 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.006 local terms energy: -151.429759 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -557.689106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257786 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.002 local terms energy: -137.145571 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.468 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -509.396886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328507 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -140.152 Base-Backbone interact. energy: 1.425 local terms energy: -135.063616 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -484.747006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.747006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068746 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.218 local terms energy: -120.787765 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -594.236653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316367 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.000 local terms energy: -151.265246 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.340931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433878 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.004 local terms energy: -166.889159 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.758778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066804 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.016 local terms energy: -159.722136 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034312 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.034 local terms energy: -153.173322 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -572.908403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090843 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.005 local terms energy: -150.138764 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -569.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309929 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -162.979 Base-Backbone interact. energy: 2.015 local terms energy: -145.561166 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -552.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698938 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.001 local terms energy: -152.627841 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -554.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723717 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.001 local terms energy: -149.751667 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -500.270179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261547 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.589 local terms energy: -127.899706 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -477.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.173277 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.174 local terms energy: -115.476327 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.588652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938407 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.042 local terms energy: -160.149900 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -589.760933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827431 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -150.270799 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -586.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079871 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.092 local terms energy: -167.144447 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -580.865757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314430 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.006 local terms energy: -157.711411 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.262093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841007 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.003 local terms energy: -153.165645 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -564.839744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438954 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.183 local terms energy: -153.070153 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -561.495337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.495337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055095 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.003 local terms energy: -146.345391 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.560 (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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -563.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785429 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -155.103 Base-Backbone interact. energy: 0.676 local terms energy: -157.763935 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -498.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568302 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.347 local terms energy: -140.218400 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -41.786 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -494.960462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.528440 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -133.961 Base-Backbone interact. energy: 1.213 local terms energy: -131.294364 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.979582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400255 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.043 local terms energy: -168.362449 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131464 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.002 local terms energy: -160.563234 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -596.036080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495732 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.000 local terms energy: -165.293639 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.481 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -581.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059248 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.953356 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.649410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801103 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.177 local terms energy: -155.375760 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -572.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276376 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.074 local terms energy: -156.399214 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.655 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -576.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206925 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -158.866908 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -565.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838182 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -151.473 Base-Backbone interact. energy: 0.512 local terms energy: -162.470747 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -494.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490731 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.694 local terms energy: -131.904597 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -484.662299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359800 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.540 local terms energy: -121.734359 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -600.633120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777165 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.010 local terms energy: -161.781507 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.521 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.739753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931350 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.003 local terms energy: -152.100080 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.344 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -592.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029661 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.001 local terms energy: -158.612937 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -577.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185211 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.122 local terms energy: -157.365552 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -573.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542629 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.026 local terms energy: -151.299502 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -559.573683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897854 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.240 local terms energy: -146.912311 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -570.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209645 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -147.521436 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -51.817 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -560.498376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789082 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -160.064 Base-Backbone interact. energy: 0.259 local terms energy: -149.374915 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -509.566551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.566551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534041 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -137.133 Base-Backbone interact. energy: 1.023 local terms energy: -130.012240 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -36.801 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: 438 Temperature: 1.350000 Total energy: -515.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632775 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.882 local terms energy: -139.814263 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -37.103 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -601.642422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036881 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -168.823237 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.773720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123414 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.001 local terms energy: -164.926493 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.532774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969516 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -160.655489 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.009 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: 439 Temperature: 1.050000 Total energy: -584.585545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776067 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.002 local terms energy: -151.890258 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -576.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005109 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -161.956 Base-Backbone interact. energy: 0.103 local terms energy: -155.842251 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.138509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724271 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -148.232824 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -562.934050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080624 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.070 local terms energy: -147.178763 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.109 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -500.703904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.946241 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.328 local terms energy: -127.518144 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.919587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.250647 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.019 local terms energy: -148.375882 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -488.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.438508 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -130.960 Base-Backbone interact. energy: 0.481 local terms energy: -127.340019 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.978787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040919 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.415 local terms energy: -161.760627 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.992 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.698342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698342 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -167.316642 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -589.956859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422380 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.126 local terms energy: -160.093134 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.470937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609607 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.001 local terms energy: -159.998736 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -589.099845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433655 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.002 local terms energy: -156.882046 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -565.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620116 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.003 local terms energy: -139.446468 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -561.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657548 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.002 local terms energy: -155.561576 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.966 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -507.916297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335409 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -141.185 Base-Backbone interact. energy: 1.729 local terms energy: -130.299504 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -547.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765775 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.005 local terms energy: -152.522741 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.825 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -492.797758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.797758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368985 (E_RNA) where: Base-Base interactions energy: -369.828 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.257 local terms energy: -123.283566 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.424 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -602.181614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240788 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.406795 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.037 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -599.729130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882298 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.003 local terms energy: -155.814088 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133201 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.008 local terms energy: -163.927251 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -578.956158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121990 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.139 local terms energy: -151.931452 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.266 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: 441 Temperature: 1.100000 Total energy: -574.498145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955550 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.281 local terms energy: -156.497110 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.147462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545192 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.035334 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -575.206221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367624 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.021 local terms energy: -149.875872 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -549.353944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694539 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.033 local terms energy: -145.252184 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.099 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -510.930936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753831 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -146.193 Base-Backbone interact. energy: 4.396 local terms energy: -130.122291 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -492.624240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.624240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752064 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -139.764 Base-Backbone interact. energy: 1.527 local terms energy: -124.881941 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437773 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.002 local terms energy: -168.163587 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -592.958657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174262 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -155.957748 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.062 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.080663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293036 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.000 local terms energy: -159.915801 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.013 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897964 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.006 local terms energy: -162.596282 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.723 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -574.695937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.695937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861142 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.004 local terms energy: -153.887071 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -564.968706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171558 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.010 local terms energy: -145.936850 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -48.687 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -569.825063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267360 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.000 local terms energy: -156.796727 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -542.567567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.567567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658629 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.026 local terms energy: -145.366535 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.952 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -484.664944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755024 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.253 local terms energy: -136.627636 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -504.559000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031696 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -137.413 Base-Backbone interact. energy: -1.052 local terms energy: -131.113550 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.248779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291551 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.000 local terms energy: -162.481032 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -593.344060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683692 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.007 local terms energy: -168.324812 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.119 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: 443 Temperature: 1.000000 Total energy: -589.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856099 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.211 local terms energy: -160.221725 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.054 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -589.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717500 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.046 local terms energy: -156.906376 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -588.651224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781534 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.009 local terms energy: -160.235314 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.864496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014838 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.010 local terms energy: -153.417128 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.777282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975481 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.003 local terms energy: -137.507563 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -524.288617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177796 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.094 local terms energy: -143.611010 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -40.320 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -543.171624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558330 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -155.059 Base-Backbone interact. energy: 0.427 local terms energy: -137.944229 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -466.230393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.680661 (E_RNA) where: Base-Base interactions energy: -343.405 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.689 local terms energy: -127.587123 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -600.629667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724777 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.042 local terms energy: -164.771656 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.222 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348394 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -162.070684 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -53.437 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: 444 Temperature: 1.000000 Total energy: -599.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516142 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.000 local terms energy: -168.202746 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -583.803907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462986 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -152.275133 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.549 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -587.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138413 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.291 local terms energy: -162.569285 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.242609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548312 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.187242 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -512.666278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194193 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.855 local terms energy: -126.109320 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -541.878430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.136331 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.004 local terms energy: -126.104197 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -547.704020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219828 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.017 local terms energy: -150.653212 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.212 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: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -476.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759039 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -130.110 Base-Backbone interact. energy: -2.014 local terms energy: -123.830806 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -601.591680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778300 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.761870 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.874 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: 445 Temperature: 0.950000 Total energy: -598.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744713 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.999615 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.287 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.763313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904498 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.157 local terms energy: -160.607570 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.185 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -585.209114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560467 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.003 local terms energy: -157.800486 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -569.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855363 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.177 local terms energy: -154.306177 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.904 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -584.295794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870342 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.006 local terms energy: -163.076923 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -53.758 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -513.037707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.037707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165352 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -151.546 Base-Backbone interact. energy: 2.641 local terms energy: -124.730083 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -542.909948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481021 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.250 local terms energy: -143.825603 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.016 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -539.718418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.718418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.076318 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.002 local terms energy: -138.347143 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -455.796459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.316890 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -131.127 Base-Backbone interact. energy: -1.119 local terms energy: -113.699311 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 7.520 (S_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: 446 Temperature: 0.900000 Total energy: -601.722537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937843 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.161 local terms energy: -168.636721 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.569414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746228 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.001 local terms energy: -162.241190 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476098 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.002 local terms energy: -164.564556 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -53.026 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.164944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086134 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.983226 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.179 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.546963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803596 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -155.741004 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.824639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113897 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -160.311 Base-Backbone interact. energy: 1.890 local terms energy: -150.256871 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.815 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: 446 Temperature: 1.200000 Total energy: -569.209359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421299 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.004 local terms energy: -140.590617 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -505.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213664 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -143.522 Base-Backbone interact. energy: 0.121 local terms energy: -130.341112 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -37.094 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -544.850980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112867 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.017 local terms energy: -150.584441 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -473.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016176 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -119.381 Base-Backbone interact. energy: 1.668 local terms energy: -126.091820 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -603.883604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179345 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.043 local terms energy: -163.272827 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515846 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -156.345721 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -585.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216390 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.009 local terms energy: -160.861970 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.723 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -586.642383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836726 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -156.738124 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -570.301166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.301166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.511135 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.016 local terms energy: -151.722994 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.236513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801400 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.413 local terms energy: -157.152975 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -578.255787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973992 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.003 local terms energy: -163.894102 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.834 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: 447 Temperature: 1.250000 Total energy: -555.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470456 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.022 local terms energy: -136.792624 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -44.788 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -486.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778558 (E_RNA) where: Base-Base interactions energy: -351.886 where: short stacking energy: -127.023 Base-Backbone interact. energy: -2.337 local terms energy: -134.554992 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -472.664951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.768079 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -138.410 Base-Backbone interact. energy: 4.529 local terms energy: -122.730742 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489320 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.290 local terms energy: -164.944709 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.032858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133418 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.569450 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.227 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -604.614046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905842 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.041 local terms energy: -164.874657 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -578.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658009 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.004 local terms energy: -160.927590 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.842 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: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -583.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905475 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -164.660817 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -574.897314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216256 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.003 local terms energy: -155.791890 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.980791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188847 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.168 local terms energy: -154.046098 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -550.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658178 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.017 local terms energy: -141.659362 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -516.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681111 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.245 local terms energy: -130.521224 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -41.091 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -462.414128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854172 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -125.904 Base-Backbone interact. energy: 0.298 local terms energy: -119.202994 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -602.283815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536844 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.164 local terms energy: -158.809235 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955653 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.000 local terms energy: -155.464674 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.269 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -594.534109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652907 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.280 local terms energy: -154.394065 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -584.232233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658437 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.000 local terms energy: -157.684234 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -587.076145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331621 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.000 local terms energy: -161.751266 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.004 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -569.669119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832485 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.017 local terms energy: -155.915968 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -562.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400242 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.068 local terms energy: -143.970628 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -46.882 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: 449 Temperature: 1.250000 Total energy: -550.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.551262 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.005 local terms energy: -149.504895 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -493.608252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.608252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559825 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -131.053 Base-Backbone interact. energy: 1.979 local terms energy: -132.075418 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -474.312991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.312991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.733278 (E_RNA) where: Base-Base interactions energy: -349.468 where: short stacking energy: -124.777 Base-Backbone interact. energy: -1.642 local terms energy: -124.829519 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -600.924792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200108 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.122 local terms energy: -154.793625 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -596.864406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953958 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.240 local terms energy: -162.649371 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -51.659 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.968185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024218 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.003 local terms energy: -166.534373 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.664253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042243 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.042 local terms energy: -159.867766 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -51.341 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -572.845722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311934 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -153.358196 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -578.193231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416831 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.002 local terms energy: -159.446616 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -562.059952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467332 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.000 local terms energy: -146.509333 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -552.038783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304169 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.009 local terms energy: -131.932053 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -504.916399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696588 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -141.146 Base-Backbone interact. energy: 0.304 local terms energy: -128.209259 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -475.923382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940240 (E_RNA) where: Base-Base interactions energy: -359.595 where: short stacking energy: -135.869 Base-Backbone interact. energy: -1.521 local terms energy: -115.824898 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.544232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707264 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.001 local terms energy: -158.020875 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -600.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646831 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.239 local terms energy: -172.946280 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -592.671425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796153 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.003 local terms energy: -157.769122 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.687 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -593.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346935 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.004 local terms energy: -162.490134 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.512745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836015 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.001 local terms energy: -161.058209 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -564.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703200 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.007 local terms energy: -144.333342 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.916 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -574.521118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591439 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.004 local terms energy: -151.610001 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.399 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -558.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928167 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.326388 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -493.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093624 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.711 local terms energy: -131.089870 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -490.834751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908046 (E_RNA) where: Base-Base interactions energy: -360.702 where: short stacking energy: -135.807 Base-Backbone interact. energy: 4.993 local terms energy: -136.198912 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.037870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158279 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.241 local terms energy: -173.568643 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -596.656456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093047 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.002 local terms energy: -157.619038 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.952 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -591.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527141 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.291 local terms energy: -164.987087 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -574.810773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104826 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.212 local terms energy: -162.776988 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -579.896712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083266 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.002 local terms energy: -158.468650 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.025 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -586.189955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487512 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.003 local terms energy: -157.289203 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -568.458079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897638 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.124 local terms energy: -144.403783 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -554.307858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.789219 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.010 local terms energy: -139.461738 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -51.532 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -476.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.218878 (E_RNA) where: Base-Base interactions energy: -364.747 where: short stacking energy: -130.743 Base-Backbone interact. energy: 3.473 local terms energy: -115.945008 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.743 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -493.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.179808 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.038 local terms energy: -128.411507 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -598.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708804 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.002 local terms energy: -170.485178 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -601.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180070 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.000 local terms energy: -168.362920 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.724457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919432 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.014 local terms energy: -157.356096 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -585.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272606 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.042 local terms energy: -157.050231 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -577.675848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930671 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.002 local terms energy: -164.569818 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.448 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.632531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830458 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.001 local terms energy: -154.156880 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384852 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.011 local terms energy: -151.634446 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -545.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.595396 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.124 local terms energy: -134.767711 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -513.004921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253478 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -150.620 Base-Backbone interact. energy: 0.039 local terms energy: -122.073456 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -505.789063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.789063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.321632 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -135.296 Base-Backbone interact. energy: -1.695 local terms energy: -133.908193 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.299 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: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.636834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837814 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.156 local terms energy: -167.535478 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -595.751995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032082 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -161.605507 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182978 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.807814 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -585.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428465 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.007 local terms energy: -157.383019 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -50.133 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -579.157328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575680 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -154.731520 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.015 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036309 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.293 local terms energy: -157.101686 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -565.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518501 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.001 local terms energy: -154.920906 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.596 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -548.473790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151980 (E_RNA) where: Base-Base interactions energy: -405.058 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.010 local terms energy: -144.083889 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -504.972579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.972579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705416 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.107 local terms energy: -138.532541 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -478.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697719 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -139.904 Base-Backbone interact. energy: 11.569 local terms energy: -122.922348 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -607.152439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.152439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723367 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.001 local terms energy: -172.774158 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.923297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260111 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.030 local terms energy: -162.912042 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -590.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358143 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.004 local terms energy: -162.479648 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.937 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865806 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.001 local terms energy: -159.789504 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -586.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740007 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.000 local terms energy: -160.943235 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -566.557492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796947 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -154.307 Base-Backbone interact. energy: 0.430 local terms energy: -145.889904 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -569.233949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533372 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.007 local terms energy: -152.907914 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -551.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179140 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.005 local terms energy: -154.208397 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -492.909300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.903179 (E_RNA) where: Base-Base interactions energy: -356.971 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.577 local terms energy: -136.589506 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -472.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.866697 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -113.659 Base-Backbone interact. energy: 0.183 local terms energy: -128.499525 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.697267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916260 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.211 local terms energy: -164.504439 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -590.213821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297526 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.002 local terms energy: -153.432802 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.805826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996455 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -162.722190 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -51.724 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -580.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533706 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.002 local terms energy: -160.020221 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.074 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -582.595577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.595577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928310 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.125 local terms energy: -158.198674 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.633 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -560.777848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495055 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.000 local terms energy: -149.432304 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218779 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.001 local terms energy: -146.742633 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.950915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526053 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.006 local terms energy: -137.716799 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -500.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246303 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.966 local terms energy: -130.533812 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -475.814690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972725 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.523 local terms energy: -126.813942 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -601.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065399 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.280 local terms energy: -160.507160 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463005 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.000 local terms energy: -162.024320 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -578.000700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669634 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -143.184528 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -50.570 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.061666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642449 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.000 local terms energy: -153.622132 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.570925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032248 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.004 local terms energy: -149.234094 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.795 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -571.353798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556468 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.000 local terms energy: -153.549983 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -47.099 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -563.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386518 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -156.078 Base-Backbone interact. energy: 0.592 local terms energy: -149.483178 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -537.886642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630444 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.005 local terms energy: -131.968665 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -505.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920042 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -144.000 Base-Backbone interact. energy: 2.278 local terms energy: -128.405174 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -486.891145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015553 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.897 local terms energy: -134.986960 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.813585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028075 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.000 local terms energy: -166.328556 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -592.050829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218502 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.836577 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.445530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679855 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.882758 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.533 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -586.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401133 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.001 local terms energy: -150.205507 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -586.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413670 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.005 local terms energy: -156.934854 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.342 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: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.085202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506618 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.000 local terms energy: -160.664557 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.385419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063158 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -161.431 Base-Backbone interact. energy: 0.422 local terms energy: -146.839491 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -560.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712511 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.045 local terms energy: -150.143630 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -501.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.437214 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.308 local terms energy: -140.936283 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -497.184154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.184154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.503580 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.154 local terms energy: -128.352416 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.056396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313097 (E_RNA) where: Base-Base interactions energy: -449.008 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.303669 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -49.285 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: 459 Temperature: 0.950000 Total energy: -596.704783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.704783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705610 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.003 local terms energy: -164.033787 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -595.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725057 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.002 local terms energy: -148.677962 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.893272 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.000 local terms energy: -161.021086 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.453191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875888 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -151.638940 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -47.793 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -583.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389681 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -158.415663 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -51.022 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.218262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346284 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.001 local terms energy: -145.839520 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.599 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: 459 Temperature: 1.250000 Total energy: -563.732971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249554 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.001 local terms energy: -158.645644 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -498.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.636216 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.794 local terms energy: -133.894694 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -495.448818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187243 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -130.480 Base-Backbone interact. energy: 0.579 local terms energy: -131.484995 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -599.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694685 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.024 local terms energy: -165.133488 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.655750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820243 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.451424 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.646 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -593.442157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724543 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.001 local terms energy: -147.527272 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.593 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -587.189085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360622 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.252 local terms energy: -172.924967 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -580.280467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487778 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.174 local terms energy: -158.800429 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -575.246169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652855 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.003 local terms energy: -150.927470 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -566.925982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021364 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.007 local terms energy: -152.674673 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.615 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.168895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432320 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.630 local terms energy: -140.831535 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.707 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -499.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977943 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -130.850 Base-Backbone interact. energy: -1.663 local terms energy: -117.863959 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -488.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.759508 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -137.551 Base-Backbone interact. energy: 3.313 local terms energy: -128.209912 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -595.452292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532197 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -163.518457 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -595.525044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769231 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.627486 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.405 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -594.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887521 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.368847 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -586.725606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994699 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.000 local terms energy: -158.022904 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.002 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.583790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345391 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -152.739578 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -581.482476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981941 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.002 local terms energy: -156.966861 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.643 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -568.474148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557986 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.531 local terms energy: -140.798330 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -500.041136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.041136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646204 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -138.303 Base-Backbone interact. energy: -1.548 local terms energy: -132.260691 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -43.707 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -545.283262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975899 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.005 local terms energy: -149.578628 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -491.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.473291 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.433 local terms energy: -129.920398 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.579 (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: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -610.086432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368323 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.001 local terms energy: -170.548819 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350982 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.003 local terms energy: -161.392510 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -597.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876675 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.003 local terms energy: -163.126878 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -52.041 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -598.690841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026355 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.048 local terms energy: -166.747087 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.036 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -580.194092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435660 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.002 local terms energy: -155.462654 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.720 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -573.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458921 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.003 local terms energy: -155.532806 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -519.598730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549357 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -141.402 Base-Backbone interact. energy: 3.907 local terms energy: -138.094113 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -562.169326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.169326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.588227 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.003 local terms energy: -147.529108 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -547.929865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776320 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.312 local terms energy: -149.736578 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.846 (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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -480.022442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839421 (E_RNA) where: Base-Base interactions energy: -356.342 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.628 local terms energy: -123.869279 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.956874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132628 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.013 local terms energy: -160.820818 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -602.976485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021309 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.650322 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.619672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876683 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -161.527354 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -579.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458789 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.005 local terms energy: -149.222218 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -573.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050278 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.004 local terms energy: -146.769455 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -589.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796475 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.049 local terms energy: -163.112077 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.157 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -512.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267751 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.877 local terms energy: -131.495958 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.543 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -549.507813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004250 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.006 local terms energy: -140.052537 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.410 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -546.453815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.798050 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.039 local terms energy: -141.450301 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -504.487448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.487448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058876 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -133.733 Base-Backbone interact. energy: -1.996 local terms energy: -137.674482 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.317 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -602.277725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475041 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.014 local terms energy: -165.496591 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -53.083 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: 464 Temperature: 0.950000 Total energy: -598.581948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.581948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641311 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.297 local terms energy: -159.179906 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.641 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: 464 Temperature: 1.000000 Total energy: -585.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823985 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -156.077031 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -580.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725236 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.808712 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.222 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.775004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989111 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.002 local terms energy: -146.687091 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -569.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405177 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.147210 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -558.439767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745977 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.006 local terms energy: -147.047504 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.699 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -508.774288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666345 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.106 local terms energy: -132.723778 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -500.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.774989 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.289 local terms energy: -113.904205 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -554.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784533 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.001 local terms energy: -146.600328 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -599.682377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839300 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.005 local terms energy: -160.586439 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -601.120906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205971 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.041 local terms energy: -167.013373 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.635 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -593.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831922 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.082 local terms energy: -155.773629 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -588.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863601 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.000 local terms energy: -160.171815 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.406641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051827 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.800675 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -568.580981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640210 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -165.576 Base-Backbone interact. energy: 0.560 local terms energy: -149.266948 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.755618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072488 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.002 local terms energy: -157.054732 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -534.459145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.459145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870954 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -144.900 Base-Backbone interact. energy: -1.435 local terms energy: -137.392140 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -42.845 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -519.562464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.908921 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -141.358 Base-Backbone interact. energy: 2.393 local terms energy: -128.013416 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -542.764806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.764806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099447 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.003 local terms energy: -141.228890 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.004948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228194 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.004 local terms energy: -161.335071 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -51.218 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -596.954642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386127 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.452525 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -589.933235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167931 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -166.268101 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.671 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -580.644667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832879 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -151.934900 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -579.160989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342377 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.041 local terms energy: -152.151490 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -580.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841008 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.004 local terms energy: -157.034209 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.912 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.752976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346106 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.590896 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.823 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -528.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608325 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.210 local terms energy: -132.004912 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -534.489506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.800980 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.027 local terms energy: -129.097864 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -507.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194872 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -148.720 Base-Backbone interact. energy: 6.588 local terms energy: -121.548226 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -603.350425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.350425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595589 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.002 local terms energy: -171.998493 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.552967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832102 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -164.953264 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -574.420732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920073 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.002 local terms energy: -146.869978 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.152 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -579.732499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951577 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -163.443 Base-Backbone interact. energy: 3.252 local terms energy: -159.522295 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.087 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.500146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714296 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.003 local terms energy: -141.248247 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -580.200812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467947 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.413 local terms energy: -150.354114 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -570.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099877 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.019 local terms energy: -150.944960 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -47.055 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: 467 Temperature: 1.250000 Total energy: -554.776643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150947 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -134.443826 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -509.244174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281495 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -142.817 Base-Backbone interact. energy: -1.341 local terms energy: -143.491518 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -471.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759675 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.497 local terms energy: -121.051765 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.697304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768577 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.003 local terms energy: -173.285378 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.913952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025389 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.412 local terms energy: -164.458041 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -48.284 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -591.959911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140765 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -161.929 Base-Backbone interact. energy: 0.202 local terms energy: -159.297422 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -576.448465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645729 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.149 local terms energy: -147.933209 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.305431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509691 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.002 local terms energy: -159.145642 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -575.887822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196218 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.002 local terms energy: -159.575379 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -551.273599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040129 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.616 local terms energy: -150.847372 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -572.023894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330932 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.000 local terms energy: -150.641594 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -492.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203154 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -133.262 Base-Backbone interact. energy: 6.654 local terms energy: -120.159024 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -486.488665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811893 (E_RNA) where: Base-Base interactions energy: -363.122 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.884 local terms energy: -123.806164 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.772 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.017628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263879 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -168.975733 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -47.569 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -594.167149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248669 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -160.086816 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -588.694680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078360 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.048 local terms energy: -163.269120 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.384 (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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -589.894706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326941 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.123 local terms energy: -157.976058 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.960493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059917 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -155.050275 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -559.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048572 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.295 local terms energy: -144.140224 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.430 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -568.585168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861761 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.007 local terms energy: -148.326326 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.212 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -556.742720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375265 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.002 local terms energy: -152.265046 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.232730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045497 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -140.839 Base-Backbone interact. energy: -1.012 local terms energy: -129.576909 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -457.457886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.457886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344095 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -125.529 Base-Backbone interact. energy: 0.007 local terms energy: -110.851786 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -601.700171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855111 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -167.746231 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947394 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.332 local terms energy: -164.231276 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969789 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.126 local terms energy: -164.812777 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -574.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440160 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.003 local terms energy: -153.720479 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -582.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206209 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.000 local terms energy: -166.358841 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -572.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537597 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.014 local terms energy: -153.161808 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -568.121611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637605 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.006 local terms energy: -156.614498 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -557.082424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223570 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.004 local terms energy: -132.376582 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -520.261088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234848 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.715 local terms energy: -136.774372 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -456.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.775646 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.873 local terms energy: -137.563923 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -613.865387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942259 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.001 local terms energy: -171.158319 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.671 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -601.005948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063833 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.000 local terms energy: -167.376906 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -591.644184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724522 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.002 local terms energy: -159.507083 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -592.055854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289524 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.042 local terms energy: -163.978692 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -581.384964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524055 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.205426 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -562.395190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641401 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.002 local terms energy: -148.016768 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -568.795645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155299 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.436 local terms energy: -150.620801 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709100 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.001 local terms energy: -156.119916 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.135 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: 471 Temperature: 1.300000 Total energy: -504.100904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909997 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -143.915 Base-Backbone interact. energy: 1.987 local terms energy: -141.154907 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -483.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498119 (E_RNA) where: Base-Base interactions energy: -357.319 where: short stacking energy: -133.294 Base-Backbone interact. energy: 0.756 local terms energy: -130.934850 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -605.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222135 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -170.268922 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -597.513752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572074 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.579 local terms energy: -167.174448 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -588.959792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330581 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.576 local terms energy: -155.729734 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -579.040446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265144 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.003 local terms energy: -155.026536 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -575.213761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565768 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.007 local terms energy: -145.060559 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -575.064472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213305 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.001 local terms energy: -155.470407 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451900 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.240 local terms energy: -140.337617 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -564.637560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844113 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.003 local terms energy: -149.538624 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -502.234775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.234775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.066039 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.077 local terms energy: -120.740750 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -38.923 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -498.209190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.209190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.724582 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -143.441 Base-Backbone interact. energy: 1.290 local terms energy: -116.166378 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.648 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -606.001752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096580 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.123 local terms energy: -165.307840 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -49.693 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: 473 Temperature: 0.950000 Total energy: -594.491808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785737 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.005 local terms energy: -157.556874 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.355 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -580.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009121 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.000 local terms energy: -147.226577 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.092 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981137 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.001 local terms energy: -161.474192 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -575.264597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430104 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.005 local terms energy: -147.112284 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.653665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137734 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -137.521709 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.360 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -578.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061258 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.008 local terms energy: -151.132187 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.185 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -559.636248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779186 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.589737 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -50.270 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -503.321512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.935022 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -133.891 Base-Backbone interact. energy: 1.540 local terms energy: -128.557903 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -513.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532001 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -144.966 Base-Backbone interact. energy: -1.253 local terms energy: -139.009256 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.841 (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: 474 Temperature: 0.900000 Total energy: -609.540394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795971 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.190402 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -597.866156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042189 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.290 local terms energy: -162.717982 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -585.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488508 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.002 local terms energy: -148.167522 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -584.505339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541680 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.011 local terms energy: -162.111708 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -564.771144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172721 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.000 local terms energy: -142.829562 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -568.948649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566950 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.082 local terms energy: -154.890149 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -577.636114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030024 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.000 local terms energy: -158.510668 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -564.782780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464775 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.000 local terms energy: -154.754590 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -494.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446204 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.874 local terms energy: -128.957764 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -504.577476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.577476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078711 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -134.174 Base-Backbone interact. energy: 7.384 local terms energy: -134.140155 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -606.816095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937070 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -165.790396 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -590.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795047 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -163.793000 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -579.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070317 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.373579 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616634 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.002 local terms energy: -155.278761 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.230 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357521 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.000 local terms energy: -148.322751 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -576.970166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191430 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.001 local terms energy: -155.685670 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.450797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890037 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.182 local terms energy: -151.818229 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -547.862751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180814 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.005 local terms energy: -146.443248 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -512.937733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241265 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.085 local terms energy: -120.473386 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.112 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -498.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336177 (E_RNA) where: Base-Base interactions energy: -376.165 where: short stacking energy: -145.818 Base-Backbone interact. energy: 0.197 local terms energy: -123.367265 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.555 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -602.767716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928823 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.002 local terms energy: -166.590209 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -594.534944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004367 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.281 local terms energy: -159.776773 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -587.193959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255349 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.000 local terms energy: -157.845632 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -581.335605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582284 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.044 local terms energy: -156.658672 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -576.120294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739927 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.005 local terms energy: -159.028529 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.460609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818658 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.007 local terms energy: -148.707752 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.707 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: 476 Temperature: 1.200000 Total energy: -562.359665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092255 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.010 local terms energy: -157.838555 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.281 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -555.192110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297334 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -140.718387 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -502.401884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504682 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -134.404 Base-Backbone interact. energy: 5.406 local terms energy: -135.420177 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -480.100635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.363059 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -127.981 Base-Backbone interact. energy: 3.475 local terms energy: -134.968959 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -605.227943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651657 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.000 local terms energy: -163.180657 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.672 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.965912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992991 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.047 local terms energy: -161.267559 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -598.172736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642992 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.008 local terms energy: -163.392680 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -593.288541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537264 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.305033 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.381 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: 477 Temperature: 1.100000 Total energy: -585.683353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029430 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.042 local terms energy: -160.880316 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.528 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.029992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381354 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.023 local terms energy: -156.775435 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -563.569464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771082 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.002 local terms energy: -145.283436 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -553.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077037 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.102 local terms energy: -144.884899 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -479.029303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.029303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653522 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.363 local terms energy: -112.200852 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -463.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549311 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -127.760 Base-Backbone interact. energy: 0.395 local terms energy: -137.303487 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -597.745681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007176 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.003 local terms energy: -160.567390 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -599.043567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610064 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -169.916480 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383295 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.918915 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -52.067 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -583.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405474 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.005 local terms energy: -155.915120 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -578.735311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050559 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.002 local terms energy: -156.145610 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -580.162948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292391 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.002 local terms energy: -159.384253 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.802 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: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -548.442641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784445 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.002 local terms energy: -132.551638 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -544.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620179 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.001 local terms energy: -139.423543 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -503.615784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.574402 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -136.008 Base-Backbone interact. energy: -1.153 local terms energy: -136.431592 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -487.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912484 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.896 local terms energy: -127.127750 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -608.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151563 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.123 local terms energy: -164.394540 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.460 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -593.645494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822744 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.986072 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.768403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989743 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -165.225177 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.762 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -574.563422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847462 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -155.476789 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -578.163198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505110 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.006 local terms energy: -158.641140 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -563.352137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726525 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.013 local terms energy: -150.385968 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -558.075793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832798 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.002 local terms energy: -152.808569 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -507.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.040603 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -137.166 Base-Backbone interact. energy: 1.704 local terms energy: -135.512570 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 2.733 (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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -526.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.487415 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.281 local terms energy: -134.973275 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -488.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200136 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -133.512 Base-Backbone interact. energy: -3.273 local terms energy: -111.660615 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -598.651071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827350 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.577 local terms energy: -164.013759 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -597.303277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652501 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.002 local terms energy: -161.338679 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -582.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624466 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.043 local terms energy: -155.169690 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934167 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.047 local terms energy: -158.518059 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -574.912982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189938 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.013 local terms energy: -163.717704 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.277 (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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -563.650626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.650626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780651 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.003 local terms energy: -156.946466 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -500.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.739885 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.057 local terms energy: -133.678125 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 6.293 (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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -572.082236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466812 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.002 local terms energy: -157.846005 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -556.172191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.496591 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.053 local terms energy: -139.147497 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.248 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -488.288098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535212 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.730 local terms energy: -119.282679 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -602.908769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193460 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.000 local terms energy: -163.081958 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -600.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164731 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.004 local terms energy: -163.137008 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.428 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.376758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520694 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.001 local terms energy: -164.035496 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -570.754159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805092 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.261 local terms energy: -152.463139 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -580.318513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689487 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.002 local terms energy: -149.851571 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -562.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314843 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.003 local terms energy: -140.918164 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -501.658617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696061 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -146.218 Base-Backbone interact. energy: 0.171 local terms energy: -127.209062 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -565.170185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527731 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.003 local terms energy: -154.055938 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -550.723413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894911 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.002 local terms energy: -153.185802 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -497.523315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980035 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -131.338 Base-Backbone interact. energy: 1.704 local terms energy: -120.408075 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.446769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.626060 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.003 local terms energy: -169.257209 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.461978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.461978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595620 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.001 local terms energy: -160.267697 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -588.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337558 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -158.972822 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -578.002162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262243 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -153.118121 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -575.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528630 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.002 local terms energy: -149.058717 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.421552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062131 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.004 local terms energy: -162.895035 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -577.553629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782516 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.004 local terms energy: -156.989969 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -494.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720044 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.574 local terms energy: -142.959446 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -494.976940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.976940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703083 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -132.572 Base-Backbone interact. energy: 0.914 local terms energy: -118.781369 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -553.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581256 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.004 local terms energy: -142.371279 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -46.580 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761966 (E_RNA) where: Base-Base interactions energy: -445.869 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.892479 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -601.155036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262625 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.008 local terms energy: -165.505889 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.049 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -599.584893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686214 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.003 local terms energy: -164.568381 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -581.366240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562692 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.004 local terms energy: -150.085954 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -574.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115154 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.306 local terms energy: -155.097883 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.416 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: 483 Temperature: 1.150000 Total energy: -578.248678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189731 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.041 local terms energy: -159.865454 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -561.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250450 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.002 local terms energy: -138.457335 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -48.089 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -504.900902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.900902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107462 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -137.222 Base-Backbone interact. energy: 0.053 local terms energy: -136.854099 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -478.819288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.819288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377613 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -127.267 Base-Backbone interact. energy: -1.337 local terms energy: -115.826603 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -35.887 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -545.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212663 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.075 local terms energy: -155.214530 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.542 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -604.929198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289338 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.002 local terms energy: -167.486579 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.884 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -599.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138504 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.001 local terms energy: -167.817853 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -577.720483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223950 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.540 local terms energy: -156.987093 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -582.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990262 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.000 local terms energy: -155.676944 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665828 (E_RNA) where: Base-Base interactions energy: -428.662 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -162.002642 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -567.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558468 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.003 local terms energy: -147.460312 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.513801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717279 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.001 local terms energy: -147.684180 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.071 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -501.543991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963789 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.725 local terms energy: -123.283211 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453807 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.732 local terms energy: -138.893205 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -44.077 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: 484 Temperature: 1.350000 Total energy: -486.887586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.887586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464516 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -139.434 Base-Backbone interact. energy: -1.158 local terms energy: -127.253407 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.591 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: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.580094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735529 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -166.410066 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -589.366151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718276 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.002 local terms energy: -163.077317 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -599.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151043 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.000 local terms energy: -171.609235 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.778 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: 485 Temperature: 1.050000 Total energy: -583.842373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240585 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.000 local terms energy: -153.904040 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -568.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376772 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.291 local terms energy: -158.076916 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.552 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -562.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475805 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.002 local terms energy: -145.239399 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -49.608 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: 485 Temperature: 1.200000 Total energy: -575.613414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857587 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -163.391 Base-Backbone interact. energy: 0.904 local terms energy: -144.565177 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -562.653695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181578 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.211 local terms energy: -152.720118 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -50.759 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: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -485.035474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.758515 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.566 local terms energy: -121.743667 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -503.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090671 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -133.642 Base-Backbone interact. energy: -1.495 local terms energy: -126.420587 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.538 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.605141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669137 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.413 local terms energy: -157.466008 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -46.889 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -597.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819252 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.010 local terms energy: -163.965312 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -588.363298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587903 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.001 local terms energy: -153.900929 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.634 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -582.204096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632871 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.009 local terms energy: -152.940563 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.141312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528119 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.001 local terms energy: -160.298846 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -556.144520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705208 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.003 local terms energy: -143.242083 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -581.935646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257641 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.280 local terms energy: -153.287969 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -51.766 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -568.196954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628637 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.009 local terms energy: -155.679412 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.689 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -510.448501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317685 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -139.987 Base-Backbone interact. energy: 0.994 local terms energy: -135.070769 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -496.125347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792426 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -142.502 Base-Backbone interact. energy: 2.483 local terms energy: -131.037087 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.139415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287018 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -168.282 Base-Backbone interact. energy: 0.011 local terms energy: -172.095906 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.867 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: 487 Temperature: 0.950000 Total energy: -594.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186446 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.003 local terms energy: -166.840326 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -589.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861501 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.044 local terms energy: -160.788209 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.759 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -592.199483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241776 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.463605 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -581.781516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138176 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.515736 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.760 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -565.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871262 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -146.755565 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.584 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -567.337772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652026 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.241 local terms energy: -144.647751 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -553.454354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034611 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -159.401 Base-Backbone interact. energy: 2.203 local terms energy: -146.945273 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -491.434017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.434017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.928937 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -133.075 Base-Backbone interact. energy: -3.563 local terms energy: -126.447151 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -480.664391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386185 (E_RNA) where: Base-Base interactions energy: -356.577 where: short stacking energy: -134.830 Base-Backbone interact. energy: -1.227 local terms energy: -128.582539 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -604.691896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756462 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.577 local terms energy: -171.417020 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.053 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -591.638701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715845 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.003 local terms energy: -160.567209 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -598.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828208 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.000 local terms energy: -164.001803 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.149848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208375 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.127 local terms energy: -151.744985 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -575.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857253 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.243 local terms energy: -156.574118 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.367 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -566.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250143 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.003 local terms energy: -144.361249 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -554.717232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053531 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.046 local terms energy: -150.297346 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -543.808675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638224 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.002 local terms energy: -136.432025 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -498.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.552306 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -141.433 Base-Backbone interact. energy: 1.283 local terms energy: -127.366078 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -465.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.545162 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.186 local terms energy: -114.563725 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 5.632 (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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -610.048325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348494 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -170.569715 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -52.125 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: 489 Temperature: 0.950000 Total energy: -592.643866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298685 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.000 local terms energy: -167.196931 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -584.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329303 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.004 local terms energy: -162.340708 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -596.736295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938303 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -166.609 Base-Backbone interact. energy: 0.269 local terms energy: -154.968510 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.369 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: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -583.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195965 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.002 local terms energy: -159.739902 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -560.577874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961608 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.123 local terms energy: -142.904902 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -561.168899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437599 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.002 local terms energy: -147.452154 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.059 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -504.396481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710496 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.738 local terms energy: -133.427556 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.654 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: 489 Temperature: 1.300000 Total energy: -541.895555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736938 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.220 local terms energy: -141.295517 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -492.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634990 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.334 local terms energy: -126.206415 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.464 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: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -597.825982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925619 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -162.445 Base-Backbone interact. energy: 0.951 local terms energy: -177.142723 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -597.373652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496023 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.002 local terms energy: -165.995901 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -598.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648292 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.002 local terms energy: -158.121953 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -51.410 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -585.242469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593019 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.007 local terms energy: -159.771004 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.593 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -569.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495267 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.009 local terms energy: -146.791383 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -569.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086610 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.272 local terms energy: -155.025190 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.622 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -562.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274107 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.001 local terms energy: -143.550520 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -507.215698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.877845 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -138.246 Base-Backbone interact. energy: 4.952 local terms energy: -134.095038 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -562.772805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013039 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.042 local terms energy: -146.499690 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -483.014358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913789 (E_RNA) where: Base-Base interactions energy: -348.159 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.737 local terms energy: -139.018274 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -602.816297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.079191 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.166 local terms energy: -168.819804 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -597.906172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066411 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.005 local terms energy: -167.836440 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.525 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -593.516249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797354 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.262787 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.944151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342992 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.482934 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -592.765626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260989 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.005 local terms energy: -163.142338 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.456 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -573.534393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830360 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -160.112 Base-Backbone interact. energy: 0.058 local terms energy: -147.735128 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -559.118437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880683 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.001 local terms energy: -149.959662 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -569.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387830 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.001 local terms energy: -153.001510 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -502.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343275 (E_RNA) where: Base-Base interactions energy: -375.819 where: short stacking energy: -143.008 Base-Backbone interact. energy: -1.098 local terms energy: -133.425437 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 7.822 (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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -500.511054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162589 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.218 local terms energy: -123.817015 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -611.817968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997850 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.248 local terms energy: -165.533257 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -51.238 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: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -585.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044762 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.011 local terms energy: -156.917070 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -591.122396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409950 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.002 local terms energy: -168.941352 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -584.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465873 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.485659 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -576.616007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497341 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.000 local terms energy: -161.880292 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -570.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054951 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.004 local terms energy: -153.068746 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -554.835665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358853 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.609 local terms energy: -144.479678 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -552.046690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225287 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.006 local terms energy: -148.194160 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -514.296056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058182 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -138.402 Base-Backbone interact. energy: 4.633 local terms energy: -135.786852 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -481.121511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.121511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246537 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -142.142 Base-Backbone interact. energy: 0.482 local terms energy: -122.055551 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -604.321724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540454 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.000 local terms energy: -168.419144 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -597.806340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002788 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.001 local terms energy: -167.858119 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.549 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -582.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773853 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.007 local terms energy: -147.098298 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.138 (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: 493 Temperature: 1.050000 Total energy: -585.356976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572778 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.006 local terms energy: -158.310095 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -567.729929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924231 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.007 local terms energy: -145.066264 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -570.590354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785040 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.042 local terms energy: -146.835493 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.841 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -555.340258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503958 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.003 local terms energy: -144.910177 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -556.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714224 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.006 local terms energy: -149.313397 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -495.532630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881644 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -125.934 Base-Backbone interact. energy: 1.629 local terms energy: -141.766519 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -485.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298789 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -128.044 Base-Backbone interact. energy: 3.997 local terms energy: -128.105570 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.059 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -607.875169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198367 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.318 local terms energy: -168.721913 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -598.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039191 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.068450 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -594.960638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426969 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.007 local terms energy: -162.436073 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.646887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717328 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.163 local terms energy: -158.229370 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -580.394848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884152 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.587 local terms energy: -154.588626 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.087 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -568.530491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824405 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.006 local terms energy: -147.218691 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -584.075982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609639 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.003 local terms energy: -161.524345 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -546.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786118 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.022 local terms energy: -140.372188 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -520.946377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.946377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153948 (E_RNA) where: Base-Base interactions energy: -404.157 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.946 local terms energy: -116.050197 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -479.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896766 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.159 local terms energy: -118.944838 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -604.406554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.406554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668687 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.000 local terms energy: -159.513370 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.618 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -594.682405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993491 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.003 local terms energy: -161.285079 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -598.072381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646581 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.123 local terms energy: -165.072196 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -585.385259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686743 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.004 local terms energy: -155.278082 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.788 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -570.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215182 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -146.683545 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.776 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -577.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645217 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.007 local terms energy: -154.245769 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -555.529527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.804234 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.244 local terms energy: -142.031679 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.635 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -510.381704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620143 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.392 local terms energy: -133.317379 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 5.238 (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: 495 Temperature: 1.300000 Total energy: -530.512547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019440 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.002 local terms energy: -131.943420 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -486.638046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254704 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.908 local terms energy: -119.820978 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.653222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052878 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.196 local terms energy: -168.955762 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.360498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607086 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.922270 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.416 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -588.063718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215077 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.006 local terms energy: -158.857140 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -578.881459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095861 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.002 local terms energy: -148.361464 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -588.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763584 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.002 local terms energy: -156.854147 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -560.520791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335583 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.001 local terms energy: -158.616912 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -565.132442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642103 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.004 local terms energy: -147.519810 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.217 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -517.605665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100208 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -139.706 Base-Backbone interact. energy: 2.320 local terms energy: -133.499208 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -38.030 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -536.295376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969825 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.005 local terms energy: -133.073494 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -498.232104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.768185 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -131.746 Base-Backbone interact. energy: -1.170 local terms energy: -135.461844 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -604.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795182 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -171.975705 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -51.651 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -597.403244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.648256 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -158.944839 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -588.857029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263216 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.167 local terms energy: -161.205151 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -585.660059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801383 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -156.580752 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -584.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517741 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.425001 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.312 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: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -577.436307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871478 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -166.310 Base-Backbone interact. energy: 0.198 local terms energy: -150.897494 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.479 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: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -550.535751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.535751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610643 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.166 local terms energy: -136.309208 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -547.778118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924550 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.003 local terms energy: -141.396128 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -515.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192256 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -144.960 Base-Backbone interact. energy: 1.009 local terms energy: -122.700499 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -502.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.368664 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -136.312 Base-Backbone interact. energy: -1.051 local terms energy: -138.788114 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.618913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019008 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.616 local terms energy: -163.831661 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -604.686884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815364 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.002 local terms energy: -168.704667 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -597.084271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.495602 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.481246 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.844 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -585.845514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986712 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.002 local terms energy: -154.330361 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -591.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724087 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.159 local terms energy: -162.207198 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -560.398120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139566 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.003 local terms energy: -155.994042 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -46.639 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -560.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152153 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.001 local terms energy: -140.839056 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -550.822266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223526 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -157.242 Base-Backbone interact. energy: 1.408 local terms energy: -139.379750 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.377 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: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -510.079019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829324 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -138.317 Base-Backbone interact. energy: 1.446 local terms energy: -133.502906 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -40.905 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -485.579897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.579897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.666470 (E_RNA) where: Base-Base interactions energy: -361.384 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.793 local terms energy: -124.489842 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -601.094704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271694 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.001 local terms energy: -154.452467 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -597.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253643 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.028494 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -582.555343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683280 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.049 local terms energy: -150.695540 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -582.425666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768577 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.040665 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -582.633543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830165 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.283 local terms energy: -154.034599 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -583.845427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950040 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.003 local terms energy: -159.100657 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.105 (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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -554.252007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563686 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.000 local terms energy: -149.767648 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.507 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -540.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649131 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.172 local terms energy: -139.360244 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -516.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.914959 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -143.118 Base-Backbone interact. energy: 2.912 local terms energy: -133.800668 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -504.718961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.718961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044925 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -138.310 Base-Backbone interact. energy: 1.627 local terms energy: -119.463031 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -38.345 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.859142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981225 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.002 local terms energy: -164.185174 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -595.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708876 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.002 local terms energy: -165.742220 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -591.394369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479385 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.003 local terms energy: -147.416540 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.085 (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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -586.694911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735072 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.016 local terms energy: -156.921405 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -582.515269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093976 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.007 local terms energy: -155.274795 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -565.469760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810453 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.004 local terms energy: -154.990279 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -567.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217901 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.003 local terms energy: -149.092207 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.675 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -543.965543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372468 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.001 local terms energy: -143.059073 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -505.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150222 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -137.678 Base-Backbone interact. energy: 5.633 local terms energy: -141.215627 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -469.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269361 (E_RNA) where: Base-Base interactions energy: -364.632 where: short stacking energy: -136.103 Base-Backbone interact. energy: -2.082 local terms energy: -104.555324 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -603.500046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.500046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744311 (E_RNA) where: Base-Base interactions energy: -442.531 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.212280 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.198 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: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.746975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056719 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.031 local terms energy: -163.448804 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.126121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534416 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.002 local terms energy: -161.249808 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -585.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945540 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.002 local terms energy: -164.517473 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -578.253043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641845 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.005 local terms energy: -154.788756 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.484 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -577.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602157 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -152.115691 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105026 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.010 local terms energy: -149.729995 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -511.299791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962754 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -138.517 Base-Backbone interact. energy: 0.048 local terms energy: -134.601613 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -546.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587543 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.178 local terms energy: -148.383963 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -483.010068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.010068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586761 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -133.706 Base-Backbone interact. energy: 4.054 local terms energy: -124.813902 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13758126 moves confirmed later: 13950385 all moves confirmed: 27708511 percent of confirmed moves: 3.463564 current total energy: -574.855350 recalc. total energy: -574.855350 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14000302 moves confirmed later: 14198536 all moves confirmed: 28198838 percent of confirmed moves: 3.524855 current total energy: -542.274805 recalc. total energy: -542.274805 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13807074 moves confirmed later: 13995218 all moves confirmed: 27802292 percent of confirmed moves: 3.475287 current total energy: -534.828214 recalc. total energy: -534.828214 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13884580 moves confirmed later: 14070347 all moves confirmed: 27954927 percent of confirmed moves: 3.494366 current total energy: -544.518676 recalc. total energy: -544.518676 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13728175 moves confirmed later: 13913309 all moves confirmed: 27641484 percent of confirmed moves: 3.455185 current total energy: -557.721548 recalc. total energy: -557.721548 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13832334 moves confirmed later: 14024567 all moves confirmed: 27856901 percent of confirmed moves: 3.482113 current total energy: -532.016422 recalc. total energy: -532.016422 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16016902 moves confirmed later: 16259723 all moves confirmed: 32276625 percent of confirmed moves: 4.034578 current total energy: -476.887736 recalc. total energy: -476.887736 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14326364 moves confirmed later: 14526033 all moves confirmed: 28852397 percent of confirmed moves: 3.606550 current total energy: -489.111786 recalc. total energy: -489.111786 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16631524 moves confirmed later: 16880415 all moves confirmed: 33511939 percent of confirmed moves: 4.188992 current total energy: -430.931692 recalc. total energy: -430.931692 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13876136 moves confirmed later: 14066634 all moves confirmed: 27942770 percent of confirmed moves: 3.492846 current total energy: -450.897901 recalc. total energy: -450.897901 out arg RESULTS//1/H22-5dafe056_01 Time of doing 8000000 iterations: 5832.722 seconds